cafenstrole_CONF110_octanol

Title:	cafenstrole_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368550
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_CONF110_octanol
S	1.191567	1.820979	0.525060
O	1.726669	2.451852	1.718237
O	0.776732	2.680603	-0.570184
O	-4.146180	-0.615886	1.634936
N	-3.789918	-0.330424	-0.593199
N	-2.078053	0.006100	1.005815
N	-1.314339	0.846994	0.308500
N	-0.237584	0.142058	2.146894
C	2.273695	0.527938	-0.051668
C	2.115698	0.052166	-1.368021
C	3.217067	-0.040481	0.829515
C	3.933028	-1.518851	-0.971788
C	2.965248	-0.963751	-1.793870
C	4.030425	-1.050238	0.331315
C	-0.232853	0.889010	1.028742
C	1.096973	0.530890	-2.366910
C	3.413165	0.318706	2.278040
C	-5.205111	-0.576263	-0.874963
C	-2.877615	-0.407015	-1.743593
C	-3.433416	-0.344065	0.690691
C	4.848778	-2.595719	-1.462474
C	-1.422321	-0.399982	2.113418
C	-5.531999	-2.044454	-1.074275
C	-1.975766	-1.628426	-1.751091
H	2.853486	-1.337268	-2.804768
H	4.761639	-1.495533	0.995868
H	-5.804780	-0.158012	-0.069116
H	-5.452710	-0.008841	-1.772428
H	-3.521228	-0.441111	-2.620139
H	-2.296181	0.507526	-1.828431
H	0.089554	0.597924	-1.960774
H	1.352540	1.507968	-2.772865
H	1.062120	-0.167831	-3.200626
H	4.108384	-0.389312	2.726325
H	3.834841	1.313295	2.407282
H	2.488390	0.270196	2.850315
H	4.521936	-2.999836	-2.419481
H	5.861611	-2.209579	-1.594861
H	4.912221	-3.418350	-0.749518
H	-1.839103	-1.079545	2.839495
H	-6.599743	-2.159534	-1.262384
H	-5.001707	-2.464267	-1.929149
H	-5.283576	-2.633613	-0.192038
H	-2.550790	-2.549649	-1.651700
H	-1.444071	-1.671066	-2.701885
H	-1.223412	-1.613212	-0.963394

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	1.451897
S1	O3	1.452791
S1	C9	1.782013
S1	C15	1.775172
O4	C20	1.213885
N5	C19	1.470228
N5	C20	1.332536
N5	C18	1.463762
N6	N7	1.332895
N6	C22	1.349693
N6	C20	1.434896
N7	C15	1.300048
N8	C22	1.303277
N8	C15	1.344702
C9	C11	1.410509
C9	C10	1.408583
C10	C16	1.504911
C10	C13	1.391104
C11	C17	1.505222
C11	C14	1.389015
C12	C21	1.496334
C12	C14	1.388223
C12	C13	1.385840
C13	H25	1.083476
C14	H26	1.083786
C16	H31	1.088271
C16	H32	1.088483
C16	H33	1.088351
C17	H35	1.087990
C17	H36	1.088605
C17	H34	1.088843
C18	C23	1.517289
C18	H28	1.090283
C18	H27	1.088084
C19	H29	1.087995
C19	H30	1.087036
C19	C24	1.518299
C21	H39	1.090437
C21	H38	1.091999
C21	H37	1.089036
C22	H40	1.078286
C23	H43	1.089571
C23	H41	1.090278
C23	H42	1.090074
C24	H44	1.090497
C24	H45	1.090196
C24	H46	1.089373

Solvation input


CPCM Dielectric	-0.03773839Eh
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	-1465.94591130	Eh
Nuclear Repulsion	2391.10724580	Eh
Electronic Energy	-3857.05315711	Eh
One Electron Energy	-6756.07555781	Eh
Two Electron Energy	2899.02240070	Eh
Potential Energy	-2926.45735726	Eh
Kinetic Energy	1460.51144596	Eh
Virial Ratio	2.00372093
Dispersion correction	-0.025729461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.32723	3.85790	-0.46933
y	-21.54249	18.03969	-3.50280
z	-17.97340	15.51103	-2.46237
μ [Debye]			10.94837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9459113	Eh
Final Single Point Energy	-1465.97164076
CPCM Dielectric	-0.03773839	Eh
Nuclear Repulsion	2391.1072458	Eh
Dispersion correction	-0.025729461	Eh

Report data

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