Fosthiazate_CONF111_gas

Title:	Fosthiazate_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383376
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_CONF111_gas
S	1.186583	0.463959	1.171323
S	-3.642073	0.613422	-0.422028
P	0.369244	-0.727669	-0.310078
O	0.446444	-2.198789	0.325960
O	0.947285	-0.540301	-1.653025
O	-1.237607	1.682193	-0.673406
N	-1.331214	-0.557315	-0.191893
C	-2.284914	-1.658280	-0.226085
C	2.032469	1.779291	0.187947
C	-3.612137	-1.072872	0.237095
C	2.115943	3.023761	1.067566
C	-1.863673	0.686043	-0.452555
C	3.399391	1.300724	-0.263237
C	0.777698	3.655660	1.416643
C	1.708640	-2.880334	0.375347
C	2.002292	-3.629833	-0.904614
H	-1.969222	-2.462205	0.432871
H	-2.373789	-2.055086	-1.240644
H	1.397873	1.983860	-0.674156
H	-4.454233	-1.642975	-0.149441
H	-3.677762	-1.041725	1.324440
H	2.678300	2.792751	1.977974
H	2.725943	3.748960	0.520128
H	4.033630	1.051948	0.588451
H	3.896691	2.088179	-0.833665
H	3.318449	0.428285	-0.907871
H	0.154564	2.986156	2.008119
H	0.926690	4.568553	1.993369
H	0.215628	3.911632	0.519218
H	2.508146	-2.170342	0.607379
H	1.631630	-3.564557	1.220074
H	2.926744	-4.196211	-0.787926
H	1.206972	-4.336558	-1.140524
H	2.123522	-2.951120	-1.746497

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	1.847336
S1	P3	2.069437
S2	C12	1.780144
S2	C10	1.810781
P3	N7	1.713052
P3	O4	1.604587
P3	O5	1.474023
O4	C15	1.435298
O6	C12	1.197100
N7	C12	1.377460
N7	C8	1.456996
C8	C10	1.522747
C8	H18	1.093016
C8	H17	1.086361
C9	C11	1.526238
C9	C13	1.516928
C9	H19	1.089854
C10	H21	1.089769
C10	H20	1.087912
C11	H22	1.094739
C11	H23	1.094396
C11	C14	1.520543
C13	H24	1.090652
C13	H25	1.092145
C13	H26	1.087775
C14	H29	1.089411
C14	H28	1.090039
C14	H27	1.089209
C15	H30	1.094138
C15	H31	1.089796
C15	C16	1.512045
C16	H32	1.090418
C16	H34	1.088170
C16	H33	1.089792

Total SCF energy

	Value	Units
Total Energy	-1772.18744761	Eh
Nuclear Repulsion	1692.61628797	Eh
Electronic Energy	-3464.80373558	Eh
One Electron Energy	-5805.08970228	Eh
Two Electron Energy	2340.28596670	Eh
Potential Energy	-3539.46247406	Eh
Kinetic Energy	1767.27502645	Eh
Virial Ratio	2.00277966
Dispersion correction	-0.016700833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76596	-16.90819	-0.14223
y	-0.25676	-1.23067	-1.48743
z	3.66489	-2.75051	0.91438
μ [Debye]			4.45269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18744761	Eh
Final Single Point Energy	-1772.20414844
Nuclear Repulsion	1692.61628797	Eh
Dispersion correction	-0.016700833	Eh

Report data

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