cafenstrole_CONF57_octanol

Title:	cafenstrole_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368510
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_CONF57_octanol
S	0.932198	0.590189	-1.449539
O	0.607802	1.976626	-1.144461
O	0.927350	0.172333	-2.843024
O	-4.041672	-2.125999	0.305368
N	-4.007816	0.018732	1.035888
N	-2.086590	-1.023997	0.111008
N	-1.445234	0.062593	-0.324369
N	-0.133083	-1.751003	-0.498999
C	2.442989	0.115474	-0.641291
C	3.541722	-0.349283	-1.385180
C	2.501660	0.250592	0.760008
C	4.775970	-0.606211	0.703939
C	4.687511	-0.700346	-0.676021
C	3.674623	-0.124485	1.399152
C	-0.292512	-0.428267	-0.669019
C	3.612234	-0.491960	-2.880952
C	1.374594	0.732788	1.632125
C	-5.460294	-0.009717	1.235610
C	-3.306547	1.201385	1.535473
C	-3.468375	-1.073225	0.501209
C	6.032372	-0.979673	1.426006
C	-1.289103	-2.105894	-0.009916
C	-6.253865	0.109914	-0.052439
C	-3.497693	2.422002	0.657521
H	5.543666	-1.061871	-1.233295
H	3.726769	-0.034599	2.478133
H	-5.737160	-0.917095	1.774375
H	-5.700391	0.825155	1.891637
H	-3.702039	1.395571	2.534295
H	-2.250926	0.984829	1.670271
H	3.396639	0.437848	-3.403607
H	4.619998	-0.794245	-3.160139
H	2.928945	-1.251124	-3.257437
H	1.765688	1.006558	2.610817
H	0.854874	1.602178	1.238424
H	0.636854	-0.053913	1.803022
H	6.671350	-1.618606	0.817834
H	6.608298	-0.088017	1.683087
H	5.816772	-1.501497	2.358492
H	-1.586631	-3.101679	0.276651
H	-7.318960	0.134695	0.181038
H	-6.008397	1.027457	-0.587882
H	-6.085203	-0.732072	-0.722407
H	-4.547618	2.709079	0.585749
H	-2.956477	3.267156	1.084603
H	-3.117614	2.252096	-0.348873

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	O2	1.456198
S1	C9	1.777951
S1	O3	1.454795
S1	C15	1.773803
O4	C20	1.214642
N5	C20	1.330131
N5	C18	1.466421
N5	C19	1.462885
N6	N7	1.334754
N6	C22	1.349485
N6	C20	1.436666
N7	C15	1.299421
N8	C22	1.304428
N8	C15	1.343114
C9	C11	1.409020
C9	C10	1.405910
C10	C13	1.392474
C10	C16	1.504215
C11	C17	1.504453
C11	C14	1.387455
C12	C13	1.385993
C12	C14	1.388649
C12	C21	1.496463
C13	H25	1.083631
C14	H26	1.083974
C16	H32	1.088536
C16	H33	1.088556
C16	H31	1.088206
C17	H35	1.086714
C17	H34	1.088918
C17	H36	1.091954
C18	H27	1.090989
C18	H28	1.088590
C18	C23	1.517609
C19	C24	1.515666
C19	H30	1.086003
C19	H29	1.091681
C21	H38	1.092168
C21	H39	1.090098
C21	H37	1.089221
C22	H40	1.078068
C23	H42	1.090339
C23	H41	1.090666
C23	H43	1.089148
C24	H45	1.090687
C24	H44	1.090829
C24	H46	1.089108

Solvation input


CPCM Dielectric	-0.03830244Eh
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	-1465.94667811	Eh
Nuclear Repulsion	2357.00978784	Eh
Electronic Energy	-3822.95646594	Eh
One Electron Energy	-6688.41656494	Eh
Two Electron Energy	2865.46009899	Eh
Potential Energy	-2926.44455873	Eh
Kinetic Energy	1460.49788062	Eh
Virial Ratio	2.00373078
Dispersion correction	-0.024238660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.25411	5.35969	0.10558
y	6.44363	-6.53010	-0.08647
z	12.46225	-9.21883	3.24342
μ [Debye]			8.25142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94667811	Eh
Final Single Point Energy	-1465.97091677
CPCM Dielectric	-0.03830244	Eh
Nuclear Repulsion	2357.00978784	Eh
Dispersion correction	-0.024238660	Eh

Report data

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