cafenstrole_CONF85_octanol

Title:	cafenstrole_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368495
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_CONF85_octanol
S	1.415085	2.022905	0.455500
O	1.960875	2.417818	1.746112
O	1.496544	3.001995	-0.617848
O	-4.011067	-0.236342	1.410235
N	-3.097419	-1.070934	-0.490527
N	-2.137643	0.765397	0.654360
N	-0.869044	0.592675	0.278536
N	-1.114765	2.552416	1.344601
C	2.041800	0.436367	-0.049651
C	2.233768	0.146256	-1.412214
C	2.274847	-0.529319	0.951076
C	2.990136	-2.083824	-0.779072
C	2.719140	-1.118231	-1.735341
C	2.749346	-1.770967	0.552606
C	-0.309803	1.682942	0.710896
C	1.936333	1.059339	-2.570055
C	2.027550	-0.340489	2.422916
C	-4.023675	-2.206977	-0.464778
C	-2.284591	-0.917141	-1.697684
C	-3.163162	-0.233339	0.541496
C	3.518947	-3.430239	-1.161902
C	-2.265566	1.939163	1.305164
C	-3.626913	-3.288112	0.524532
C	-1.136562	-1.903961	-1.779818
H	2.875906	-1.356666	-2.780669
H	2.927987	-2.523167	1.312231
H	-5.034533	-1.851431	-0.260594
H	-4.039130	-2.621070	-1.471676
H	-2.959020	-1.062015	-2.544105
H	-1.922849	0.103960	-1.778713
H	0.910539	1.424793	-2.562463
H	2.596319	1.923816	-2.601432
H	2.076845	0.509718	-3.498939
H	2.761480	0.319699	2.881340
H	1.038326	0.058543	2.646242
H	2.100338	-1.305283	2.921810
H	2.990706	-4.227625	-0.638188
H	3.430354	-3.609752	-2.232501
H	4.574670	-3.520216	-0.897654
H	-3.198097	2.295969	1.712100
H	-2.628584	-3.672118	0.314226
H	-3.646925	-2.933914	1.554574
H	-4.327949	-4.120408	0.451442
H	-0.575023	-1.732022	-2.699100
H	-0.454680	-1.795590	-0.937776
H	-1.491844	-2.935456	-1.805135

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	1.779059
S1	O2	1.455858
S1	O3	1.455104
S1	C15	1.776525
O4	C20	1.213944
N5	C19	1.463410
N5	C20	1.330774
N5	C18	1.466017
N6	C22	1.348198
N6	N7	1.334324
N6	C20	1.435932
N7	C15	1.299372
N8	C22	1.304599
N8	C15	1.343700
C9	C10	1.406270
C9	C11	1.410076
C10	C16	1.504255
C10	C13	1.392453
C11	C17	1.504369
C11	C14	1.387666
C12	C14	1.388966
C12	C13	1.385734
C12	C21	1.496340
C13	H25	1.083576
C14	H26	1.083858
C16	H31	1.088975
C16	H33	1.088417
C16	H32	1.088065
C17	H34	1.088418
C17	H35	1.089801
C17	H36	1.088587
C18	H27	1.090843
C18	C23	1.518225
C18	H28	1.088832
C19	H30	1.086310
C19	H29	1.091912
C19	C24	1.516090
C21	H38	1.089154
C21	H39	1.092005
C21	H37	1.090477
C22	H40	1.078203
C23	H42	1.089423
C23	H41	1.090115
C23	H43	1.090647
C24	H44	1.090857
C24	H45	1.088918
C24	H46	1.091260

Solvation input


CPCM Dielectric	-0.03971218Eh
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	-1465.94632293	Eh
Nuclear Repulsion	2430.65138757	Eh
Electronic Energy	-3896.59771051	Eh
One Electron Energy	-6834.96402925	Eh
Two Electron Energy	2938.36631874	Eh
Potential Energy	-2926.44068031	Eh
Kinetic Energy	1460.49435738	Eh
Virial Ratio	2.00373296
Dispersion correction	-0.026588224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05664	1.03477	-1.02187
y	-30.80496	26.71099	-4.09397
z	-12.75944	10.40736	-2.35208
μ [Debye]			12.27904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94632293	Eh
Final Single Point Energy	-1465.97291116
CPCM Dielectric	-0.03971218	Eh
Nuclear Repulsion	2430.65138757	Eh
Dispersion correction	-0.026588224	Eh

Report data

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