Famphur_CONF25_octanol

Title:	Famphur_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383772
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF25_octanol
S	-3.696898	-0.087541	-0.399196
S	2.700890	-0.065890	1.825491
P	3.195797	-0.061354	-0.024779
O	2.113310	0.590596	-1.041694
O	-4.350054	1.083751	-0.963873
O	-4.074573	-1.398865	-0.914634
O	4.512078	0.729630	-0.434322
O	3.430496	-1.464663	-0.733939
N	-3.869307	0.005545	1.248982
C	-1.944271	0.088428	-0.573583
C	-1.342389	1.261708	-0.133977
C	-1.205981	-0.916758	-1.176394
C	0.763074	0.405658	-0.876147
C	0.023349	1.416287	-0.277313
C	0.162703	-0.756985	-1.329530
C	-3.348031	-1.150091	1.968114
C	-5.178088	0.451586	1.717644
C	4.831289	2.005826	0.129835
C	4.192778	-2.501985	-0.105772
H	-1.920463	2.047869	0.333563
H	-1.677911	-1.825300	-1.523964
H	0.512648	2.317305	0.068256
H	0.749182	-1.531904	-1.804746
H	-2.341051	-1.398033	1.633657
H	-3.980646	-2.036114	1.871132
H	-3.280302	-0.887048	3.022281
H	-5.102247	0.604069	2.792958
H	-5.975280	-0.273502	1.531332
H	-5.447105	1.404261	1.269513
H	4.824397	1.968293	1.219386
H	4.133144	2.769980	-0.212551
H	5.832151	2.254811	-0.213360
H	5.249640	-2.238375	-0.065560
H	4.068420	-3.392617	-0.716352
H	3.828757	-2.704264	0.901767

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	N9	1.659783
S1	O5	1.455128
S1	C10	1.770050
S1	O6	1.458727
S2	P3	1.915320
P3	O7	1.589332
P3	O4	1.622015
P3	O8	1.589738
O4	C13	1.372860
O7	C18	1.431379
O8	C19	1.432377
N9	C17	1.459967
N9	C16	1.457523
C10	C11	1.390000
C10	C12	1.385226
C11	C14	1.381912
C11	H20	1.082041
C12	H21	1.081190
C12	C15	1.386461
C13	C14	1.388224
C13	C15	1.384825
C14	H22	1.081973
C15	H23	1.081798
C16	H24	1.089654
C16	H26	1.088599
C16	H25	1.092998
C17	H27	1.088716
C17	H29	1.086638
C17	H28	1.093609
C18	H31	1.090214
C18	H30	1.090219
C18	H32	1.086969
C19	H35	1.090212
C19	H33	1.089984
C19	H34	1.086967

Solvation input


CPCM Dielectric	-0.03137143Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1959.51989332	Eh
Nuclear Repulsion	2009.75453674	Eh
Electronic Energy	-3969.27443006	Eh
One Electron Energy	-6692.71199464	Eh
Two Electron Energy	2723.43756458	Eh
Potential Energy	-3913.18147305	Eh
Kinetic Energy	1953.66157973	Eh
Virial Ratio	2.00299863
Dispersion correction	-0.017281321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39804	5.70912	2.31108
y	-2.10557	2.01952	-0.08604
z	9.43847	-7.97248	1.46599
μ [Debye]			6.95988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51989332	Eh
Final Single Point Energy	-1959.53717464
CPCM Dielectric	-0.03137143	Eh
Nuclear Repulsion	2009.75453674	Eh
Dispersion correction	-0.017281321	Eh

Report data

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