Fosthiazate_CONF384_octanol

Title:	Fosthiazate_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383290
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_CONF384_octanol
S	1.310265	0.511702	1.081222
S	-3.636665	-0.203523	0.470990
P	0.473889	-0.464138	-0.537132
O	0.664850	-1.996588	-0.153024
O	0.951850	-0.039151	-1.874447
O	-1.472090	-1.081903	1.697913
N	-1.216180	-0.304768	-0.446805
C	-2.020851	0.055001	-1.614407
C	1.432833	2.272526	0.520231
C	-3.293457	0.684132	-1.074075
C	2.612105	2.516199	-0.411453
C	-1.923722	-0.607373	0.688447
C	0.118884	2.805048	-0.023847
C	3.962791	2.139249	0.170966
C	1.976446	-2.602880	-0.110096
C	1.815569	-4.084919	-0.321240
H	-2.244589	-0.839064	-2.198835
H	-1.488826	0.759539	-2.248384
H	1.634301	2.765722	1.475833
H	-3.166196	1.744549	-0.860169
H	-4.121626	0.560213	-1.768136
H	2.449003	1.999365	-1.358251
H	2.606404	3.586469	-0.642844
H	0.196527	3.888028	-0.138058
H	-0.714374	2.601778	0.648656
H	-0.114061	2.396224	-1.007147
H	4.766915	2.421631	-0.509781
H	4.143580	2.646179	1.121315
H	4.044781	1.065611	0.345452
H	2.617103	-2.169432	-0.880977
H	2.425613	-2.394031	0.862385
H	1.174552	-4.530508	0.440165
H	1.399301	-4.306480	-1.304187
H	2.793496	-4.562968	-0.254978

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	1.852089
S1	P3	2.066605
S2	C12	1.773290
S2	C10	1.814648
P3	O4	1.591354
P3	O5	1.482387
P3	N7	1.699968
O4	C15	1.445585
O6	C12	1.203400
N7	C8	1.462950
N7	C12	1.371489
C8	H18	1.086900
C8	C10	1.518977
C8	H17	1.091314
C9	H19	1.094078
C9	C11	1.522529
C9	C13	1.518573
C10	H20	1.089236
C10	H21	1.087631
C11	H22	1.090938
C11	C14	1.518439
C11	H23	1.095012
C13	H24	1.091750
C13	H25	1.089907
C13	H26	1.090082
C14	H28	1.092166
C14	H27	1.090766
C14	H29	1.090810
C15	H31	1.091370
C15	H30	1.092051
C15	C16	1.505624
C16	H32	1.090500
C16	H33	1.090208
C16	H34	1.090533

Solvation input


CPCM Dielectric	-0.03072236Eh
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	-1772.21201046	Eh
Nuclear Repulsion	1699.72100286	Eh
Electronic Energy	-3471.93301333	Eh
One Electron Energy	-5819.72850761	Eh
Two Electron Energy	2347.79549429	Eh
Potential Energy	-3539.45073954	Eh
Kinetic Energy	1767.23872908	Eh
Virial Ratio	2.00281415
Dispersion correction	-0.017198582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89569	-16.89749	-0.00180
y	8.24060	-6.96070	1.27991
z	-6.61196	5.46074	-1.15122
μ [Debye]			4.37563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21201046	Eh
Final Single Point Energy	-1772.22920905
CPCM Dielectric	-0.03072236	Eh
Nuclear Repulsion	1699.72100286	Eh
Dispersion correction	-0.017198582	Eh

Report data

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