cafenstrole_CONF121_octanol

Title:	cafenstrole_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368544
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_CONF121_octanol
S	1.117188	1.378284	-1.331610
O	0.807529	2.614314	-0.632431
O	1.521292	1.465656	-2.724461
O	-4.275097	-1.138028	-0.774087
N	-3.711853	0.105719	1.044956
N	-2.171128	-0.348067	-0.696514
N	-1.337723	0.670392	-0.485602
N	-0.473722	-0.757849	-1.985527
C	2.266693	0.388874	-0.394766
C	3.082982	-0.547540	-1.057245
C	2.291674	0.525453	1.009896
C	4.038372	-1.168898	1.097728
C	3.958632	-1.300170	-0.279120
C	3.190682	-0.260609	1.717275
C	-0.346458	0.375443	-1.273318
C	3.092847	-0.837321	-2.534217
C	1.420210	1.438902	1.828875
C	-5.089503	0.057100	1.538253
C	-2.694491	0.528521	2.018872
C	-3.480500	-0.488674	-0.125280
C	4.987829	-1.993919	1.908035
C	-1.643275	-1.192391	-1.608510
C	-5.365011	-1.135259	2.435304
C	-1.770474	-0.583734	2.482191
H	4.594719	-2.023089	-0.775898
H	3.222286	-0.162020	2.796230
H	-5.264658	0.986792	2.080767
H	-5.770501	0.060708	0.689837
H	-2.129722	1.374419	1.635259
H	-3.252307	0.899598	2.876728
H	3.532159	-0.025598	-3.111279
H	3.694582	-1.726125	-2.715296
H	2.100022	-1.032277	-2.933910
H	1.522953	1.175891	2.880084
H	1.712824	2.482594	1.726487
H	0.363163	1.367928	1.579494
H	5.660672	-1.360330	2.488201
H	4.450107	-2.622521	2.620067
H	5.596399	-2.643424	1.280634
H	-2.135784	-2.089504	-1.947456
H	-6.405873	-1.116150	2.760197
H	-5.195215	-2.077412	1.913744
H	-4.742793	-1.121636	3.331019
H	-1.143445	-0.211180	3.292828
H	-2.334902	-1.434981	2.863667
H	-1.102804	-0.943999	1.700223

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	O3	1.452917
S1	O2	1.453448
S1	C9	1.782686
S1	C15	1.775204
O4	C20	1.214082
N5	C20	1.332771
N5	C18	1.464112
N5	C19	1.470476
N6	C20	1.435456
N6	N7	1.332781
N6	C22	1.350277
N7	C15	1.300038
N8	C22	1.303389
N8	C15	1.344540
C9	C11	1.411507
C9	C10	1.407863
C10	C13	1.392370
C10	C16	1.505163
C11	C14	1.387982
C11	C17	1.504847
C12	C14	1.388310
C12	C13	1.385388
C12	C21	1.496237
C13	H25	1.083516
C14	H26	1.083911
C16	H32	1.088507
C16	H33	1.087871
C16	H31	1.088526
C17	H36	1.088383
C17	H35	1.088760
C17	H34	1.088472
C18	H27	1.090563
C18	H28	1.087925
C18	C23	1.517341
C19	H29	1.087045
C19	H30	1.088473
C19	C24	1.518415
C21	H37	1.091213
C21	H39	1.088966
C21	H38	1.091455
C22	H40	1.078082
C23	H42	1.090187
C23	H43	1.090709
C23	H41	1.090557
C24	H45	1.090286
C24	H46	1.089517
C24	H44	1.090456

Solvation input


CPCM Dielectric	-0.03721568Eh
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	-1465.94565249	Eh
Nuclear Repulsion	2389.71174579	Eh
Electronic Energy	-3855.65739829	Eh
One Electron Energy	-6753.32330881	Eh
Two Electron Energy	2897.66591052	Eh
Potential Energy	-2926.44393465	Eh
Kinetic Energy	1460.49828216	Eh
Virial Ratio	2.00372980
Dispersion correction	-0.025608320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30835	2.09561	-0.21274
y	-11.47760	9.40376	-2.07384
z	25.68043	-21.99932	3.68111
μ [Debye]			10.75293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94565249	Eh
Final Single Point Energy	-1465.97126081
CPCM Dielectric	-0.03721568	Eh
Nuclear Repulsion	2389.71174579	Eh
Dispersion correction	-0.025608320	Eh

Report data

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