Fosthiazate_CONF386_octanol

Title:	Fosthiazate_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383289
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_CONF386_octanol
S	1.689867	0.615165	1.000283
S	-3.291671	-0.018407	0.698126
P	0.766315	-0.577604	-0.412309
O	1.077271	-1.991449	0.244092
O	1.176267	-0.358811	-1.821085
O	-1.095866	-0.797211	1.945322
N	-0.927220	-0.373945	-0.300464
C	-1.770145	-0.131334	-1.470631
C	2.302666	2.040819	-0.010926
C	-2.988106	0.627351	-0.971028
C	1.395016	3.252668	0.138198
C	-1.586848	-0.464051	0.896019
C	3.723231	2.326826	0.447385
C	-0.024883	3.050042	-0.359730
C	0.363487	-3.203374	-0.079114
C	0.487638	-3.609525	-1.527861
H	-2.062120	-1.083537	-1.916960
H	-1.237080	0.451964	-2.216411
H	2.317650	1.711390	-1.050517
H	-2.807040	1.699994	-0.913970
H	-3.853906	0.448759	-1.604624
H	1.384619	3.575056	1.183318
H	1.863351	4.064496	-0.427102
H	4.127383	3.162087	-0.127611
H	4.377016	1.469022	0.295182
H	3.762373	2.604257	1.502223
H	-0.037985	2.684678	-1.388587
H	-0.571941	2.340767	0.261871
H	-0.577501	3.990002	-0.337180
H	0.807251	-3.956956	0.569282
H	-0.684754	-3.099634	0.208932
H	0.062000	-4.607007	-1.644715
H	-0.055682	-2.943849	-2.198609
H	1.529228	-3.653192	-1.846250

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	2.066655
S1	C9	1.852176
S2	C10	1.815277
S2	C12	1.773184
P3	O4	1.589501
P3	O5	1.483435
P3	N7	1.709400
O4	C15	1.443160
O6	C12	1.205444
N7	C12	1.369233
N7	C8	1.462420
C8	H17	1.091398
C8	H18	1.086546
C8	C10	1.519419
C9	H19	1.090641
C9	C11	1.521396
C9	C13	1.519820
C10	H20	1.089313
C10	H21	1.087634
C11	H22	1.093763
C11	H23	1.094517
C11	C14	1.518256
C13	H26	1.091413
C13	H24	1.091614
C13	H25	1.089233
C14	H28	1.090290
C14	H29	1.090605
C14	H27	1.091883
C15	C16	1.509715
C15	H30	1.088683
C15	H31	1.092036
C16	H34	1.090040
C16	H33	1.090057
C16	H32	1.090776

Solvation input


CPCM Dielectric	-0.03160377Eh
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	-1772.21200552	Eh
Nuclear Repulsion	1717.96504363	Eh
Electronic Energy	-3490.17704915	Eh
One Electron Energy	-5855.90538852	Eh
Two Electron Energy	2365.72833937	Eh
Potential Energy	-3539.43788617	Eh
Kinetic Energy	1767.22588065	Eh
Virial Ratio	2.00282144
Dispersion correction	-0.018614395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.68334	-7.74482	-1.06148
y	8.68794	-8.05420	0.63374
z	-10.40158	8.69028	-1.71129
μ [Debye]			5.36609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21200552	Eh
Final Single Point Energy	-1772.23061991
CPCM Dielectric	-0.03160377	Eh
Nuclear Repulsion	1717.96504363	Eh
Dispersion correction	-0.018614395	Eh

Report data

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