Isocycloseram_CONF59_octanol

Title:	Isocycloseram_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348332
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF59_octanol
Cl	-7.143677	-0.497727	-2.403451
Cl	-5.801562	-1.237299	2.709523
F	-4.253058	3.632301	-0.656977
F	-3.527010	3.212082	1.325239
F	-2.185570	3.984738	-0.172704
F	-7.394164	-1.498044	0.301800
O	-2.539140	1.839964	-1.797342
O	8.135226	-3.254140	-0.324574
O	6.515554	-1.798221	2.347635
O	5.795795	1.037894	-1.063573
N	-1.195097	1.656374	-1.994310
N	5.348720	-1.012694	-0.219304
N	7.709580	-3.202966	0.999277
C	-2.865938	1.730018	-0.410561
C	-1.575789	1.231725	0.250475
C	-0.628871	1.337170	-0.902607
C	-4.073524	0.836695	-0.231823
C	-3.213526	3.157766	0.028897
C	0.805281	1.065918	-0.834045
C	6.702344	-1.448313	-0.079509
C	-4.336135	0.274698	1.011769
C	-4.940047	0.609613	-1.293799
C	7.141508	-2.535250	-1.050933
C	1.370203	0.645950	0.364760
C	3.524637	0.484208	-0.658436
C	2.725851	0.344504	0.479889
C	1.625769	1.225312	-1.952390
C	6.949281	-2.134708	1.260007
C	2.972617	0.950064	-1.852199
C	4.995468	0.210432	-0.657643
C	-6.057332	-0.186179	-1.108455
C	-5.457070	-0.517165	1.187632
C	8.428233	-4.054733	1.908876
C	-6.318837	-0.744221	0.129436
C	3.259346	-0.088707	1.816125
C	9.883133	-3.656926	2.088575
H	-1.655848	0.195082	0.583821
H	-1.255641	1.818625	1.112163
H	7.362649	-0.578982	-0.138241
H	-3.671870	0.433925	1.850964
H	-4.757747	1.035430	-2.270364
H	6.301553	-3.191841	-1.305875
H	7.601981	-2.161336	-1.962985
H	0.750345	0.548420	1.247785
H	1.215714	1.568109	-2.892769
H	4.620330	-1.671749	0.014684
H	3.605726	1.081822	-2.720397
H	7.894784	-4.002518	2.857347
H	8.344498	-5.082754	1.552172
H	3.324404	-1.175630	1.895226
H	4.249787	0.314528	2.021880
H	2.595881	0.247234	2.611998
H	10.354362	-4.324755	2.809836
H	9.970053	-2.638200	2.467304
H	10.444017	-3.729071	1.157097

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.718785
Cl2	C32	1.718552
F3	C18	1.332754
F4	C18	1.334813
F5	C18	1.334623
F6	C34	1.324495
O7	N11	1.370749
O7	C14	1.429002
O8	N13	1.391537
O8	C23	1.425439
O9	C28	1.218309
O10	C30	1.220654
N11	C16	1.270558
N12	C30	1.346464
N12	C20	1.428847
N12	H46	1.009780
N13	C28	1.336866
N13	C33	1.438520
C14	C18	1.533755
C14	C15	1.532889
C14	C17	1.512692
C15	H38	1.090620
C15	C16	1.495784
C15	H37	1.091860
C16	C19	1.461188
C17	C22	1.389324
C17	C21	1.389722
C19	C27	1.396174
C19	C24	1.390195
C20	H39	1.093247
C20	C28	1.525260
C20	C23	1.522485
C21	H40	1.082058
C21	C32	1.383644
C22	H41	1.080848
C22	C31	1.384183
C23	H43	1.087973
C23	H42	1.096190
C24	H44	1.083268
C24	C26	1.393523
C25	C30	1.496094
C25	C29	1.395284
C25	C26	1.397627
C26	C35	1.502603
C27	H45	1.081650
C27	C29	1.378332
C29	H47	1.082569
C31	C34	1.382812
C32	C34	1.383465
C33	C36	1.518972
C33	H48	1.089445
C33	H49	1.091364
C35	H52	1.089246
C35	H51	1.088994
C35	H50	1.091738
C36	H54	1.090318
C36	H53	1.090078
C36	H55	1.089700

Solvation input


CPCM Dielectric	-0.05280459Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2673.00630111	Eh
Nuclear Repulsion	4081.11891303	Eh
Electronic Energy	-6754.12521414	Eh
One Electron Energy	-11792.02350599	Eh
Two Electron Energy	5037.89829184	Eh
Potential Energy	-5337.89445438	Eh
Kinetic Energy	2664.88815327	Eh
Virial Ratio	2.00304634
Dispersion correction	-0.029297561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.45176	-104.94487	1.50689
y	-26.53700	23.69232	-2.84468
z	9.03939	-8.07788	0.96151
μ [Debye]			8.53963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00630111	Eh
Final Single Point Energy	-2673.03559867
CPCM Dielectric	-0.05280459	Eh
Nuclear Repulsion	4081.11891303	Eh
Dispersion correction	-0.029297561	Eh

Report data

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