Fosthiazate_CONF187_water

Title:	Fosthiazate_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383253
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_CONF187_water
S	1.571245	0.194702	0.781146
S	-3.364809	0.585822	0.422771
P	0.479305	-0.871838	-0.602699
O	0.371324	-2.324842	0.034134
O	0.969639	-0.784952	-2.001197
O	-1.484347	-0.754119	1.698228
N	-1.116838	-0.285613	-0.518173
C	-1.831997	0.195321	-1.703427
C	1.681216	1.814545	-0.122666
C	-2.844844	1.208082	-1.200943
C	1.388148	2.937616	0.863769
C	-1.830182	-0.263005	0.651076
C	3.043546	1.934059	-0.776718
C	-0.043966	2.964848	1.369455
C	1.283595	-3.391584	-0.329818
C	2.634194	-3.249701	0.325328
H	-2.325512	-0.640760	-2.199859
H	-1.146436	0.661845	-2.405075
H	0.905118	1.817040	-0.891695
H	-2.404368	2.196756	-1.080091
H	-3.701368	1.276216	-1.866812
H	2.090204	2.888809	1.700955
H	1.604611	3.874663	0.342751
H	3.108546	2.878950	-1.319538
H	3.216720	1.126801	-1.487143
H	3.844540	1.916766	-0.037007
H	-0.201990	3.816397	2.031468
H	-0.750827	3.057145	0.542409
H	-0.297023	2.063958	1.929092
H	0.785045	-4.299969	0.001977
H	1.373749	-3.438092	-1.415582
H	3.187001	-2.388278	-0.049286
H	2.547331	-3.166648	1.408370
H	3.223939	-4.140012	0.104905

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	1.858188
S1	P3	2.060308
S2	C10	1.814943
S2	C12	1.768533
P3	N7	1.702491
P3	O4	1.590106
P3	O5	1.484511
O4	C15	1.450048
O6	C12	1.207196
N7	C8	1.465461
N7	C12	1.369859
C8	H17	1.090428
C8	H18	1.086254
C8	C10	1.517904
C9	H19	1.092584
C9	C13	1.515919
C9	C11	1.523231
C10	H20	1.089082
C10	H21	1.087041
C11	H23	1.093788
C11	H22	1.093684
C11	C14	1.519016
C13	H25	1.089201
C13	H26	1.090442
C13	H24	1.091649
C14	H28	1.091868
C14	H27	1.090123
C14	H29	1.090337
C15	H31	1.090493
C15	C16	1.507801
C15	H30	1.088027
C16	H34	1.090431
C16	H33	1.089689
C16	H32	1.089945

Solvation input


CPCM Dielectric	-0.04031862Eh
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	-1772.20490089	Eh
Nuclear Repulsion	1717.34139546	Eh
Electronic Energy	-3489.54629635	Eh
One Electron Energy	-5854.98634625	Eh
Two Electron Energy	2365.44004990	Eh
Potential Energy	-3539.44475976	Eh
Kinetic Energy	1767.23985886	Eh
Virial Ratio	2.00280949
Dispersion correction	-0.018265349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94782	-13.94233	0.00549
y	10.08431	-8.77058	1.31373
z	-3.48279	1.88466	-1.59813
μ [Debye]			5.25848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20490089	Eh
Final Single Point Energy	-1772.22316624
CPCM Dielectric	-0.04031862	Eh
Nuclear Repulsion	1717.34139546	Eh
Dispersion correction	-0.018265349	Eh

Report data

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