cafenstrole_CONF99_octanol

Title:	cafenstrole_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF99_octanol
S	1.151513	1.660739	0.746328
O	1.548946	2.183752	2.042695
O	0.751741	2.610638	-0.280011
O	-4.184745	-0.786617	1.682535
N	-3.973658	-0.080240	-0.470794
N	-2.122455	-0.191442	0.992444
N	-1.381921	0.780433	0.458704
N	-0.181056	-0.407031	1.938358
C	2.363588	0.520324	0.114242
C	2.193761	0.041626	-1.199933
C	3.433787	0.088783	0.923882
C	4.208060	-1.296018	-0.928879
C	3.130042	-0.864153	-1.686043
C	4.336316	-0.807853	0.363998
C	-0.239588	0.603006	1.053922
C	1.080968	0.424398	-2.137812
C	3.698808	0.493552	2.348834
C	-5.423069	-0.133425	-0.666030
C	-3.152309	-0.010067	-1.687116
C	-3.525810	-0.380743	0.747852
C	5.192207	-2.285560	-1.468716
C	-1.392502	-0.886751	1.889074
C	-5.925111	-1.494297	-1.113542
C	-2.408216	-1.293885	-2.011986
H	3.006717	-1.241994	-2.694176
H	5.169237	-1.143952	0.970640
H	-5.914792	0.169155	0.256670
H	-5.669669	0.623242	-1.411570
H	-3.846689	0.211055	-2.496228
H	-2.469964	0.835279	-1.637334
H	0.091586	0.387780	-1.685710
H	1.219803	1.427253	-2.540076
H	1.070525	-0.265606	-2.980134
H	2.859049	0.277016	3.007191
H	4.556165	-0.065095	2.720317
H	3.934686	1.551659	2.445342
H	6.217634	-1.989518	-1.244998
H	5.038083	-3.267635	-1.016420
H	5.098949	-2.401019	-2.547679
H	-1.778892	-1.721787	2.451456
H	-5.506303	-1.783959	-2.077987
H	-5.683721	-2.270557	-0.386871
H	-7.010029	-1.465521	-1.222726
H	-3.090417	-2.141822	-2.081164
H	-1.912346	-1.185222	-2.977379
H	-1.638586	-1.540385	-1.280163

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.780226
S1	O3	1.454475
S1	O2	1.453294
S1	C15	1.774422
O4	C20	1.213491
N5	C20	1.332654
N5	C18	1.463468
N5	C19	1.469346
N6	N7	1.333345
N6	C20	1.437034
N6	C22	1.349159
N7	C15	1.300265
N8	C15	1.343811
N8	C22	1.303902
C9	C10	1.408918
C9	C11	1.409635
C10	C16	1.504806
C10	C13	1.390453
C11	C17	1.504846
C11	C14	1.389959
C12	C14	1.387907
C12	C13	1.386336
C12	C21	1.496383
C13	H25	1.083654
C14	H26	1.083852
C16	H31	1.088400
C16	H32	1.089408
C16	H33	1.088908
C17	H36	1.088367
C17	H34	1.088814
C17	H35	1.088645
C18	H28	1.090498
C18	H27	1.088449
C18	C23	1.517987
C19	H29	1.088908
C19	H30	1.087512
C19	C24	1.519014
C21	H37	1.090500
C21	H39	1.089123
C21	H38	1.092153
C22	H40	1.078358
C23	H43	1.090778
C23	H42	1.090367
C23	H41	1.090623
C24	H45	1.090724
C24	H46	1.090256
C24	H44	1.090496

Solvation input


CPCM Dielectric	-0.03877212Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94631500	Eh
Nuclear Repulsion	2375.17522592	Eh
Electronic Energy	-3841.12154092	Eh
One Electron Energy	-6724.38336493	Eh
Two Electron Energy	2883.26182401	Eh
Potential Energy	-2926.43304358	Eh
Kinetic Energy	1460.48672857	Eh
Virial Ratio	2.00373820
Dispersion correction	-0.025277443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03835	4.60417	-0.43417
y	-16.77651	13.80973	-2.96678
z	-19.35625	16.58465	-2.77160
μ [Debye]			10.37852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.946315	Eh
Final Single Point Energy	-1465.97159245
CPCM Dielectric	-0.03877212	Eh
Nuclear Repulsion	2375.17522592	Eh
Dispersion correction	-0.025277443	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License