Fosthiazate_CONF515_water

Title:	Fosthiazate_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383217
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_CONF515_water
S	1.771152	0.458945	1.000949
S	-3.239274	-0.077751	0.827433
P	0.773468	-0.671790	-0.408180
O	1.073608	-2.111210	0.191636
O	1.154070	-0.410945	-1.819971
O	-1.046210	-1.000591	1.970653
N	-0.908881	-0.426139	-0.244976
C	-1.769054	-0.074559	-1.376989
C	2.096913	2.012410	0.046926
C	-2.946157	0.686713	-0.792839
C	0.818403	2.808206	-0.183468
C	-1.548955	-0.580908	0.955044
C	3.136233	2.767506	0.860532
C	1.048009	4.068608	-1.006838
C	0.330857	-3.301939	-0.164060
C	0.343599	-3.607395	-1.641891
H	-2.101212	-0.982049	-1.882969
H	-1.234383	0.546548	-2.090206
H	2.533167	1.712488	-0.906846
H	-2.718667	1.742531	-0.653785
H	-3.830780	0.591533	-1.417555
H	0.087015	2.188255	-0.706305
H	0.375587	3.063558	0.782977
H	3.440505	3.666919	0.325995
H	4.032560	2.170545	1.026163
H	2.741916	3.074371	1.830217
H	1.679212	4.793487	-0.492199
H	1.517417	3.836269	-1.964829
H	0.097092	4.558569	-1.217129
H	0.819023	-4.096646	0.396232
H	-0.690864	-3.214163	0.208677
H	-0.100338	-4.592026	-1.790288
H	-0.244282	-2.896368	-2.222829
H	1.357787	-3.636414	-2.039777

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	1.851900
S1	P3	2.063875
S2	C10	1.815380
S2	C12	1.768228
P3	O5	1.485278
P3	O4	1.588015
P3	N7	1.708004
O4	C15	1.447769
O6	C12	1.208449
N7	C8	1.464568
N7	C12	1.368830
C8	C10	1.518663
C8	H18	1.086428
C8	H17	1.090817
C9	H19	1.090849
C9	C11	1.523470
C9	C13	1.520628
C10	H20	1.088963
C10	H21	1.087146
C11	H23	1.093301
C11	C14	1.522915
C11	H22	1.092074
C13	H25	1.089586
C13	H24	1.089612
C13	H26	1.090844
C14	H28	1.091821
C14	H27	1.090284
C14	H29	1.090196
C15	H31	1.091124
C15	C16	1.509122
C15	H30	1.088022
C16	H32	1.090229
C16	H33	1.090253
C16	H34	1.089831

Solvation input


CPCM Dielectric	-0.04111996Eh
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	-1772.20465543	Eh
Nuclear Repulsion	1705.05773244	Eh
Electronic Energy	-3477.26238787	Eh
One Electron Energy	-5830.12806047	Eh
Two Electron Energy	2352.86567261	Eh
Potential Energy	-3539.42475935	Eh
Kinetic Energy	1767.22010392	Eh
Virial Ratio	2.00282056
Dispersion correction	-0.017794656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13602	-7.51670	-1.38068
y	12.33802	-11.40074	0.93728
z	-11.44856	9.74539	-1.70317
μ [Debye]			6.06078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20465543	Eh
Final Single Point Energy	-1772.22245008
CPCM Dielectric	-0.04111996	Eh
Nuclear Repulsion	1705.05773244	Eh
Dispersion correction	-0.017794656	Eh

Report data

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