Isocycloseram_CONF48_gas

Title:	Isocycloseram_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348365
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_CONF48_gas
Cl	-5.920544	-0.566526	2.977262
Cl	-6.997817	-0.629604	-2.255940
F	-2.131351	4.166589	-0.426547
F	-4.203409	3.782034	-0.868901
F	-3.472770	3.570992	1.149558
F	-7.382392	-1.228339	0.560135
O	-2.471477	1.844609	-1.788055
O	8.493101	-2.594443	-0.240395
O	5.867946	-3.241024	1.901545
O	5.825848	0.908377	-0.774878
N	-1.139222	1.591124	-1.928367
N	5.308747	-1.023867	0.250972
N	7.778102	-3.384823	0.646392
C	-2.834979	1.907729	-0.409771
C	-1.571213	1.472315	0.343301
C	-0.600876	1.392296	-0.795626
C	-4.053057	1.047471	-0.157212
C	-3.168924	3.381098	-0.139993
C	0.821655	1.094039	-0.659912
C	6.666719	-1.391363	0.507607
C	-4.863853	0.651208	-1.212151
C	-4.380787	0.675623	1.140347
C	7.551659	-1.628702	-0.706972
C	1.336514	0.714916	0.573782
C	3.524025	0.475859	-0.358147
C	2.679658	0.394825	0.751828
C	1.686206	1.196104	-1.749839
C	6.692315	-2.779552	1.141779
C	3.022755	0.905908	-1.586315
C	4.988148	0.166421	-0.304774
C	-5.504693	-0.094716	1.381592
C	-5.986767	-0.121670	-0.967127
C	8.251755	-4.725680	0.833660
C	-6.310023	-0.492192	0.327435
C	3.155848	0.017646	2.129221
C	8.114165	-5.583099	-0.414428
H	-1.695240	0.497631	0.820596
H	-1.247712	2.172730	1.115073
H	7.145686	-0.677368	1.190395
H	-4.628182	0.926346	-2.229677
H	-3.770315	0.973393	1.981964
H	6.959381	-2.029592	-1.538256
H	8.107038	-0.755786	-1.038165
H	0.682960	0.664749	1.436941
H	1.308654	1.514203	-2.711698
H	4.593437	-1.610592	0.651105
H	3.699918	1.007630	-2.423835
H	9.291528	-4.691368	1.167712
H	7.662353	-5.133963	1.654033
H	2.471618	0.402153	2.884210
H	3.205661	-1.063504	2.275759
H	4.142849	0.419170	2.351906
H	7.071280	-5.666249	-0.718593
H	8.488199	-6.587213	-0.217010
H	8.684903	-5.172609	-1.245705

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	1.715138
Cl2	C32	1.715010
F3	C18	1.332542
F4	C18	1.327485
F5	C18	1.338403
F6	C34	1.321377
O7	N11	1.363395
O7	C14	1.426809
O8	C23	1.427117
O8	N13	1.386476
O9	C28	1.212347
O10	C30	1.213770
N11	C16	1.269823
N12	H46	1.007979
N12	C20	1.430036
N12	C30	1.352192
N13	C33	1.434334
N13	C28	1.338168
C14	C17	1.512463
C14	C18	1.534639
C14	C15	1.534212
C15	H38	1.091268
C15	C16	1.498370
C15	H37	1.092338
C16	C19	1.459784
C17	C21	1.388276
C17	C22	1.389006
C19	C27	1.394922
C19	C24	1.389538
C20	H39	1.097906
C20	C28	1.526400
C20	C23	1.521398
C21	C32	1.385032
C21	H40	1.080093
C22	H41	1.081509
C22	C31	1.383758
C23	H42	1.096603
C23	H43	1.086332
C24	H44	1.083833
C24	C26	1.392191
C25	C30	1.497417
C25	C29	1.394493
C25	C26	1.396985
C26	C35	1.505401
C27	H45	1.081159
C27	C29	1.377431
C29	H47	1.081821
C31	C34	1.384843
C32	C34	1.384800
C33	H48	1.092655
C33	H49	1.089542
C33	C36	1.520468
C35	H50	1.089048
C35	H52	1.088568
C35	H51	1.092172
C36	H54	1.089550
C36	H55	1.088699
C36	H53	1.089513

Total SCF energy

	Value	Units
Total Energy	-2672.96975728	Eh
Nuclear Repulsion	4087.11446268	Eh
Electronic Energy	-6760.08421996	Eh
One Electron Energy	-11804.22618769	Eh
Two Electron Energy	5044.14196773	Eh
Potential Energy	-5337.94475576	Eh
Kinetic Energy	2664.97499848	Eh
Virial Ratio	2.00299994
Dispersion correction	-0.029273700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	101.94055	-100.58199	1.35855
y	-31.75887	30.54535	-1.21352
z	3.57471	-2.84188	0.73283
μ [Debye]			4.99083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.96975728	Eh
Final Single Point Energy	-2672.99903098
Nuclear Repulsion	4087.11446268	Eh
Dispersion correction	-0.029273700	Eh

Report data

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