Fosthiazate_CONF495_octanol

Title:	Fosthiazate_CONF495_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383273
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF495_octanol
S	0.704466	1.324080	0.767719
S	-3.753169	-0.866208	0.582091
P	0.310883	-0.269899	-0.483940
O	0.942462	-1.510262	0.284863
O	0.708268	-0.088208	-1.901169
O	-1.452070	-0.927242	1.872419
N	-1.376001	-0.503603	-0.382471
C	-2.266376	-0.062933	-1.456439
C	2.232173	2.017110	-0.019236
C	-3.582026	-0.784397	-1.223203
C	2.370315	3.435932	0.530697
C	-1.999580	-0.778203	0.810157
C	3.432827	1.135631	0.262459
C	3.503668	4.207900	-0.130245
C	0.875326	-2.843523	-0.273322
C	2.152413	-3.185233	-0.997605
H	-1.853818	-0.325099	-2.426743
H	-2.400372	1.019912	-1.411466
H	2.038229	2.067881	-1.091634
H	-4.417833	-0.237852	-1.653745
H	-3.568457	-1.794135	-1.630873
H	1.434091	3.975187	0.368872
H	2.530502	3.399096	1.612090
H	4.324860	1.548027	-0.211454
H	3.303593	0.128102	-0.132690
H	3.623084	1.057581	1.333677
H	3.384977	4.236544	-1.214836
H	3.515211	5.238351	0.225929
H	4.482037	3.779844	0.088242
H	0.715363	-3.504547	0.577492
H	0.008964	-2.943907	-0.931799
H	2.303379	-2.550497	-1.870407
H	3.018004	-3.089526	-0.341435
H	2.105964	-4.220154	-1.338824

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	P3	2.064540
S1	C9	1.852964
S2	C12	1.770546
S2	C10	1.815233
P3	N7	1.706016
P3	O5	1.483059
P3	O4	1.590110
O4	C15	1.446949
O6	C12	1.204317
N7	C12	1.373542
N7	C8	1.462999
C8	H18	1.092031
C8	H17	1.086474
C8	C10	1.518501
C9	H19	1.090976
C9	C11	1.527928
C9	C13	1.515892
C10	H21	1.089013
C10	H20	1.087498
C11	H22	1.092474
C11	H23	1.093813
C11	C14	1.522258
C13	H24	1.091049
C13	H26	1.090778
C13	H25	1.089935
C14	H29	1.090034
C14	H27	1.091442
C14	H28	1.090331
C15	H31	1.092818
C15	H30	1.089232
C15	C16	1.507416
C16	H32	1.089708
C16	H34	1.090710
C16	H33	1.090397

Solvation input


CPCM Dielectric	-0.03092834Eh
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	-1772.21265978	Eh
Nuclear Repulsion	1667.86871655	Eh
Electronic Energy	-3440.08137633	Eh
One Electron Energy	-5756.04230048	Eh
Two Electron Energy	2315.96092415	Eh
Potential Energy	-3539.44639944	Eh
Kinetic Energy	1767.23373966	Eh
Virial Ratio	2.00281735
Dispersion correction	-0.015965494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.76629	-22.99476	-0.22848
y	7.24047	-7.29631	-0.05584
z	-8.29463	6.61186	-1.68277
μ [Debye]			4.31884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21265978	Eh
Final Single Point Energy	-1772.22862527
CPCM Dielectric	-0.03092834	Eh
Nuclear Repulsion	1667.86871655	Eh
Dispersion correction	-0.015965494	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License