Fosthiazate_CONF393_octanol

Title:	Fosthiazate_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383288
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_CONF393_octanol
S	1.325963	1.314866	-1.066840
S	-3.267264	-0.081892	1.041107
P	0.388366	-0.512600	-1.143772
O	1.214402	-1.403177	-0.127206
O	0.279342	-0.986970	-2.542196
O	-0.847151	-0.802028	1.759024
N	-1.183208	-0.344395	-0.480734
C	-2.286528	-0.082865	-1.411345
C	1.322567	1.752779	0.738235
C	-3.368263	0.630086	-0.621163
C	2.728995	2.188251	1.129506
C	-1.547193	-0.471083	0.835892
C	0.274813	2.818294	0.993883
C	3.760032	1.074259	1.073430
C	0.968562	-2.824243	0.012126
C	1.602309	-3.286381	1.297077
H	-2.654726	-1.026215	-1.815870
H	-1.954982	0.541942	-2.238299
H	1.074770	0.851942	1.299204
H	-3.195236	1.704059	-0.566748
H	-4.352220	0.452348	-1.049001
H	3.043545	3.034729	0.511819
H	2.664569	2.569724	2.153142
H	0.490849	3.735355	0.443931
H	0.253722	3.062608	2.057945
H	-0.723020	2.482327	0.711654
H	3.468604	0.234641	1.707316
H	3.895907	0.694079	0.060623
H	4.729857	1.429603	1.423218
H	-0.104274	-3.028415	0.011316
H	1.408958	-3.330941	-0.847649
H	1.143864	-2.815048	2.165756
H	1.469126	-4.364630	1.390345
H	2.673354	-3.081504	1.311683

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	1.857438
S1	P3	2.055393
S2	C10	1.811147
S2	C12	1.775451
P3	N7	1.713989
P3	O5	1.480710
P3	O4	1.583941
O4	C15	1.448889
O6	C12	1.204888
N7	C12	1.371874
N7	C8	1.466884
C8	H17	1.090468
C8	H18	1.088191
C8	C10	1.517510
C9	H19	1.089769
C9	C11	1.523407
C9	C13	1.516069
C10	H20	1.089182
C10	H21	1.087570
C11	C14	1.518934
C11	H23	1.094305
C11	H22	1.094077
C13	H24	1.090926
C13	H25	1.091953
C13	H26	1.090045
C14	H29	1.090496
C14	H28	1.090310
C14	H27	1.091650
C15	C16	1.505425
C15	H31	1.090827
C15	H30	1.092092
C16	H34	1.090562
C16	H33	1.090439
C16	H32	1.089463

Solvation input


CPCM Dielectric	-0.02932760Eh
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	-1772.21213744	Eh
Nuclear Repulsion	1713.20558099	Eh
Electronic Energy	-3485.41771843	Eh
One Electron Energy	-5846.09678781	Eh
Two Electron Energy	2360.67906938	Eh
Potential Energy	-3539.42971034	Eh
Kinetic Energy	1767.21757291	Eh
Virial Ratio	2.00282623
Dispersion correction	-0.018685616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.30506	-13.29798	-0.99292
y	3.74632	-3.00744	0.73889
z	9.20482	-8.69670	0.50812
μ [Debye]			3.40071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21213744	Eh
Final Single Point Energy	-1772.23082305
CPCM Dielectric	-0.0293276	Eh
Nuclear Repulsion	1713.20558099	Eh
Dispersion correction	-0.018685616	Eh

Report data

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