cafenstrole_CONF69_octanol

Title:	cafenstrole_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368504
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_CONF69_octanol
S	1.141378	1.371750	-0.775181
O	0.663508	2.379198	0.157318
O	1.545876	1.808197	-2.100424
O	-3.862362	-1.927382	-1.051909
N	-4.003740	-0.285392	0.497290
N	-2.012985	-0.689430	-0.762551
N	-1.318699	0.380043	-0.372518
N	-0.085665	-0.889282	-1.748760
C	2.411496	0.367545	-0.032421
C	2.381719	0.171926	1.360932
C	3.399690	-0.231319	-0.841306
C	4.429586	-1.131477	1.177101
C	3.409670	-0.572426	1.930908
C	4.392889	-0.961371	-0.200731
C	-0.186078	0.211218	-0.983038
C	1.318792	0.674306	2.300669
C	3.469025	-0.185466	-2.344164
C	-5.417411	-0.606521	0.714016
C	-3.461938	0.736904	1.397163
C	-3.374406	-1.003397	-0.430042
C	5.524288	-1.929693	1.814107
C	-1.256016	-1.440655	-1.596432
C	-5.617766	-1.722218	1.724316
C	-3.619976	2.144431	0.853724
H	3.401421	-0.723013	3.003900
H	5.162717	-1.424278	-0.807647
H	-5.897643	0.307620	1.063778
H	-5.885953	-0.857473	-0.236096
H	-4.017181	0.637832	2.330758
H	-2.426730	0.522106	1.642752
H	0.306791	0.473852	1.951014
H	1.429693	0.173957	3.260937
H	1.399262	1.744871	2.480542
H	2.529400	-0.469660	-2.814477
H	3.748122	0.796541	-2.720720
H	4.226098	-0.890373	-2.683710
H	5.475191	-1.887538	2.901324
H	5.464189	-2.978853	1.517442
H	6.506205	-1.567689	1.505737
H	-1.594545	-2.357851	-2.049226
H	-5.188192	-2.662079	1.378037
H	-5.167955	-1.475307	2.687472
H	-6.683736	-1.883696	1.889621
H	-3.049017	2.289418	-0.061807
H	-4.666102	2.374189	0.644977
H	-3.263165	2.866712	1.589078

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	1.453570
S1	C9	1.781381
S1	O3	1.452713
S1	C15	1.775438
O4	C20	1.215964
N5	C18	1.465797
N5	C19	1.465746
N5	C20	1.330991
N6	C20	1.436177
N6	C22	1.353772
N6	N7	1.333391
N7	C15	1.297716
N8	C22	1.302666
N8	C15	1.344438
C9	C11	1.410482
C9	C10	1.407333
C10	C16	1.505093
C10	C13	1.391264
C11	C17	1.505155
C11	C14	1.389157
C12	C14	1.388778
C12	C13	1.385998
C12	C21	1.497096
C13	H25	1.083539
C14	H26	1.084096
C16	H31	1.089305
C16	H32	1.088468
C16	H33	1.088549
C17	H35	1.088130
C17	H34	1.088511
C17	H36	1.088735
C18	H27	1.090234
C18	C23	1.518429
C18	H28	1.088679
C19	C24	1.517048
C19	H30	1.085407
C19	H29	1.090738
C21	H39	1.091009
C21	H38	1.091952
C21	H37	1.089141
C22	H40	1.077438
C23	H42	1.091313
C23	H41	1.089854
C23	H43	1.090730
C24	H46	1.090756
C24	H44	1.088675
C24	H45	1.091212

Solvation input


CPCM Dielectric	-0.03507142Eh
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	-1465.94683846	Eh
Nuclear Repulsion	2358.84050185	Eh
Electronic Energy	-3824.78734031	Eh
One Electron Energy	-6692.01683587	Eh
Two Electron Energy	2867.22949556	Eh
Potential Energy	-2926.43569013	Eh
Kinetic Energy	1460.48885166	Eh
Virial Ratio	2.00373710
Dispersion correction	-0.023822511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29165	6.73707	-0.55458
y	-5.77663	4.03323	-1.74340
z	17.61304	-15.06061	2.55243
μ [Debye]			7.98219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94683846	Eh
Final Single Point Energy	-1465.97066098
CPCM Dielectric	-0.03507142	Eh
Nuclear Repulsion	2358.84050185	Eh
Dispersion correction	-0.023822511	Eh

Report data

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