cafenstrole_CONF53_octanol

Title:	cafenstrole_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368511
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_CONF53_octanol
S	1.293255	1.760418	0.293159
O	1.901377	2.497245	1.388183
O	0.879756	2.501619	-0.887314
O	-3.570753	-1.429614	1.682393
N	-3.640433	-0.725465	-0.468819
N	-1.969032	0.019223	1.056246
N	-1.048584	0.430795	0.183921
N	-0.452661	0.986173	2.274548
C	2.326936	0.386160	-0.163419
C	2.367501	-0.054851	-1.499414
C	3.108101	-0.223440	0.839222
C	4.097858	-1.650422	-0.865473
C	3.268670	-1.067830	-1.811515
C	3.983569	-1.228893	0.451915
C	-0.173333	1.000708	0.960701
C	1.513613	0.444535	-2.633778
C	3.070831	0.103441	2.307722
C	-4.764373	-1.623223	-0.742793
C	-3.334520	0.230839	-1.533332
C	-3.135821	-0.768450	0.760810
C	5.090626	-2.701309	-1.249528
C	-1.592904	0.353930	2.308869
C	-6.105502	-1.040185	-0.338034
C	-2.473428	-0.362170	-2.630907
H	3.315320	-1.414937	-2.836917
H	4.593409	-1.701626	1.212862
H	-4.754115	-1.825438	-1.813544
H	-4.593434	-2.577221	-0.247513
H	-4.293221	0.548399	-1.947464
H	-2.877446	1.124477	-1.120113
H	1.831743	1.422953	-2.990239
H	1.599188	-0.247776	-3.469458
H	0.459324	0.512203	-2.377171
H	2.064099	0.215426	2.704921
H	3.544862	-0.705140	2.861048
H	3.618798	1.016043	2.536000
H	4.832962	-3.172260	-2.197204
H	6.085086	-2.263654	-1.361301
H	5.166270	-3.478742	-0.489411
H	-2.174738	0.128196	3.187673
H	-6.299117	-0.091812	-0.840247
H	-6.902934	-1.728288	-0.619160
H	-6.169828	-0.877451	0.737238
H	-2.288342	0.389483	-3.398293
H	-1.513363	-0.699033	-2.245502
H	-2.962191	-1.209023	-3.114365

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	1.453205
S1	O3	1.453918
S1	C9	1.779198
S1	C15	1.781475
O4	C20	1.214751
N5	C20	1.329838
N5	C18	1.464333
N5	C19	1.463314
N6	N7	1.333254
N6	C22	1.350024
N6	C20	1.438439
N7	C15	1.301634
N8	C22	1.304248
N8	C15	1.343290
C9	C11	1.409652
C9	C10	1.407487
C10	C16	1.505089
C10	C13	1.391272
C11	C17	1.504903
C11	C14	1.388304
C12	C21	1.495811
C12	C14	1.387898
C12	C13	1.386348
C13	H25	1.083563
C14	H26	1.083707
C16	H33	1.087176
C16	H31	1.088840
C16	H32	1.088567
C17	H36	1.088679
C17	H34	1.088034
C17	H35	1.088429
C18	H27	1.089726
C18	H28	1.088409
C18	C23	1.517363
C19	C24	1.515853
C19	H30	1.085475
C19	H29	1.091539
C21	H39	1.089909
C21	H38	1.092239
C21	H37	1.089163
C22	H40	1.077860
C23	H43	1.089417
C23	H42	1.090145
C23	H41	1.090466
C24	H44	1.090009
C24	H45	1.087997
C24	H46	1.090771

Solvation input


CPCM Dielectric	-0.03667476Eh
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	-1465.94688540	Eh
Nuclear Repulsion	2369.42228793	Eh
Electronic Energy	-3835.36917333	Eh
One Electron Energy	-6713.02128872	Eh
Two Electron Energy	2877.65211539	Eh
Potential Energy	-2926.44635164	Eh
Kinetic Energy	1460.49946624	Eh
Virial Ratio	2.00372983
Dispersion correction	-0.024150698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83053	6.73220	-1.09833
y	-16.08641	13.46016	-2.62625
z	-16.61989	14.70178	-1.91812
μ [Debye]			8.72496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9468854	Eh
Final Single Point Energy	-1465.9710361
CPCM Dielectric	-0.03667476	Eh
Nuclear Repulsion	2369.42228793	Eh
Dispersion correction	-0.024150698	Eh

Report data

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