cafenstrole_CONF30_octanol

Title:	cafenstrole_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368521
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_CONF30_octanol
S	1.051719	1.291595	-0.059499
O	0.631574	1.792998	1.240568
O	1.220433	2.250541	-1.140399
O	-3.725583	-2.175027	-0.829423
N	-4.267928	-0.080452	-0.139510
N	-2.082171	-0.623844	-0.841638
N	-1.396927	0.213940	-0.064175
N	-0.087380	-0.599108	-1.697005
C	2.495122	0.267955	0.118403
C	2.475533	-0.717155	1.129169
C	3.632779	0.480798	-0.679512
C	4.784195	-1.256331	0.590436
C	3.628458	-1.458991	1.335157
C	4.756917	-0.296715	-0.407298
C	-0.221391	0.193091	-0.620809
C	1.281968	-1.055362	1.978835
C	3.768963	1.463728	-1.810217
C	-5.594343	-0.527366	0.293987
C	-4.037235	1.364940	-0.146181
C	-3.442646	-1.018045	-0.597277
C	6.018805	-2.055728	0.866151
C	-1.280029	-1.119178	-1.804563
C	-5.582490	-1.252858	1.626910
C	-3.852265	1.951070	1.239469
H	3.623410	-2.219828	2.107103
H	5.644443	-0.139342	-1.008313
H	-6.214175	0.364489	0.369915
H	-6.042706	-1.151094	-0.480523
H	-3.190986	1.607202	-0.782129
H	-4.908810	1.814597	-0.625910
H	1.545541	-1.849040	2.674985
H	0.921266	-0.213197	2.563599
H	0.445651	-1.426933	1.384590
H	3.734570	2.497641	-1.470753
H	4.733535	1.314053	-2.292033
H	3.001038	1.337035	-2.570021
H	5.810442	-3.126280	0.843086
H	6.803164	-1.848463	0.139752
H	6.414545	-1.829856	1.858094
H	-1.610413	-1.826160	-2.548939
H	-5.015907	-2.182517	1.586949
H	-5.161203	-0.628899	2.415350
H	-6.605132	-1.504168	1.910634
H	-4.730386	1.791938	1.866513
H	-2.986214	1.522980	1.741895
H	-3.699451	3.027948	1.160346

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	C9	1.778454
S1	O2	1.455370
S1	O3	1.454781
S1	C15	1.772735
O4	C20	1.213488
N5	C18	1.465274
N5	C19	1.463701
N5	C20	1.330309
N6	C20	1.437358
N6	C22	1.347595
N6	N7	1.332625
N7	C15	1.300831
N8	C22	1.305547
N8	C15	1.343032
C9	C11	1.405786
C9	C10	1.411550
C10	C16	1.503633
C10	C13	1.386358
C11	C17	1.504391
C11	C14	1.393669
C12	C14	1.384587
C12	C21	1.496434
C12	C13	1.389751
C13	H25	1.083881
C14	H26	1.083369
C16	H33	1.091155
C16	H32	1.086875
C16	H31	1.088127
C17	H34	1.088758
C17	H35	1.088553
C17	H36	1.087687
C18	H27	1.088743
C18	C23	1.517617
C18	H28	1.090840
C19	H29	1.085937
C19	H30	1.091776
C19	C24	1.515846
C21	H37	1.090884
C21	H38	1.088960
C21	H39	1.091595
C22	H40	1.078459
C23	H42	1.090158
C23	H41	1.089440
C23	H43	1.090620
C24	H46	1.090541
C24	H45	1.088916
C24	H44	1.090690

Solvation input


CPCM Dielectric	-0.03717625Eh
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	-1465.94717296	Eh
Nuclear Repulsion	2350.80741856	Eh
Electronic Energy	-3816.75459153	Eh
One Electron Energy	-6676.24609163	Eh
Two Electron Energy	2859.49150010	Eh
Potential Energy	-2926.44699131	Eh
Kinetic Energy	1460.49981835	Eh
Virial Ratio	2.00372979
Dispersion correction	-0.023790912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68621	5.98013	-0.70607
y	-3.85507	2.72522	-1.12986
z	10.36612	-10.20096	0.16517
μ [Debye]			3.41245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94717296	Eh
Final Single Point Energy	-1465.97096388
CPCM Dielectric	-0.03717625	Eh
Nuclear Repulsion	2350.80741856	Eh
Dispersion correction	-0.023790912	Eh

Report data

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