Fosthiazate_CONF405_water

Title:	Fosthiazate_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383231
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_CONF405_water
S	1.580719	0.655666	1.057117
S	-3.413010	-0.107453	0.673538
P	0.667854	-0.484105	-0.405075
O	0.927862	-1.933426	0.195877
O	1.097579	-0.223754	-1.803107
O	-1.172138	-0.725798	1.928506
N	-1.028820	-0.294524	-0.315832
C	-1.817438	0.277153	-1.408517
C	2.461612	1.956017	0.070206
C	-3.257443	-0.121267	-1.135431
C	1.700530	3.272446	0.107125
C	-1.687151	-0.432044	0.874904
C	3.860355	2.080000	0.648685
C	0.314832	3.220306	-0.509330
C	0.382637	-3.115483	-0.441634
C	1.378058	-3.714560	-1.402843
H	-1.490572	-0.119780	-2.365423
H	-1.710649	1.362362	-1.420562
H	2.525260	1.591934	-0.955040
H	-3.955390	0.586385	-1.575381
H	-3.480250	-1.120468	-1.505595
H	1.641950	3.630606	1.138503
H	2.311728	3.999983	-0.435346
H	4.411129	2.840690	0.093310
H	4.411596	1.144109	0.572815
H	3.841367	2.385266	1.695672
H	0.346539	2.829953	-1.528099
H	-0.361482	2.592607	0.072978
H	-0.125686	4.216429	-0.551721
H	0.157504	-3.802151	0.372097
H	-0.558463	-2.879509	-0.943187
H	0.969547	-4.640983	-1.806477
H	1.584299	-3.047880	-2.239355
H	2.317781	-3.953495	-0.905412

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	2.066496
S1	C9	1.854961
S2	C12	1.767625
S2	C10	1.815698
P3	O4	1.590371
P3	O5	1.485577
P3	N7	1.709564
O4	C15	1.449465
O6	C12	1.208969
N7	C12	1.367539
N7	C8	1.463794
C8	H17	1.086309
C8	H18	1.090517
C8	C10	1.518858
C9	H19	1.089833
C9	C11	1.521050
C9	C13	1.518714
C10	H21	1.088608
C10	H20	1.086949
C11	H22	1.093367
C11	H23	1.094143
C11	C14	1.517529
C13	H26	1.090747
C13	H24	1.091074
C13	H25	1.088814
C14	H29	1.090006
C14	H28	1.091095
C14	H27	1.091454
C15	H31	1.092203
C15	H30	1.088281
C15	C16	1.507872
C16	H34	1.089774
C16	H33	1.089381
C16	H32	1.089982

Solvation input


CPCM Dielectric	-0.03872560Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20458600	Eh
Nuclear Repulsion	1702.32681161	Eh
Electronic Energy	-3474.53139761	Eh
One Electron Energy	-5824.95553984	Eh
Two Electron Energy	2350.42414223	Eh
Potential Energy	-3539.44529270	Eh
Kinetic Energy	1767.24070669	Eh
Virial Ratio	2.00280883
Dispersion correction	-0.017379196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.70523	-11.64029	-0.93506
y	7.45464	-7.01031	0.44433
z	-10.80968	8.79793	-2.01175
μ [Debye]			5.75082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.204586	Eh
Final Single Point Energy	-1772.2219652
CPCM Dielectric	-0.0387256	Eh
Nuclear Repulsion	1702.32681161	Eh
Dispersion correction	-0.017379196	Eh

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