Fosthiazate_CONF397_water

Title:	Fosthiazate_CONF397_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383234
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_CONF397_water
S	1.737116	0.646031	1.012294
S	-3.287416	-0.000527	0.750896
P	0.760547	-0.496998	-0.404718
O	1.038976	-1.934650	0.214131
O	1.162789	-0.249466	-1.813358
O	-1.026183	-0.588491	1.985778
N	-0.933298	-0.301393	-0.283732
C	-1.745179	0.190814	-1.397679
C	2.450923	2.028619	0.007160
C	-3.180966	-0.164291	-1.053991
C	1.624047	3.295826	0.160395
C	-1.562703	-0.347508	0.930031
C	3.885745	2.216674	0.469811
C	0.196626	3.184965	-0.343489
C	0.272028	-3.113932	-0.124435
C	0.245280	-3.421769	-1.601714
H	-1.451306	-0.288530	-2.327638
H	-1.624078	1.269376	-1.502773
H	2.446122	1.704236	-1.033548
H	-3.883262	0.512575	-1.533624
H	-3.423874	-1.188307	-1.332658
H	1.632939	3.612985	1.206773
H	2.145940	4.076905	-0.400536
H	4.344371	3.024620	-0.102580
H	4.479947	1.317216	0.316104
H	3.939687	2.488245	1.525052
H	0.165939	2.822655	-1.372692
H	-0.399150	2.508790	0.271719
H	-0.295535	4.157397	-0.322118
H	0.760810	-3.916083	0.424661
H	-0.739431	-3.010939	0.271943
H	-0.222847	-4.396762	-1.738908
H	-0.339416	-2.699537	-2.171641
H	1.249458	-3.472928	-2.021539

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	2.065944
S1	C9	1.852394
S2	C10	1.815425
S2	C12	1.768367
P3	O4	1.589761
P3	O5	1.485711
P3	N7	1.709389
O4	C15	1.446908
O6	C12	1.208523
N7	C12	1.368027
N7	C8	1.463659
C8	C10	1.518455
C8	H18	1.090416
C8	H17	1.086718
C9	H19	1.090101
C9	C11	1.520861
C9	C13	1.519251
C10	H20	1.086929
C10	H21	1.088700
C11	H22	1.093424
C11	H23	1.094121
C11	C14	1.517801
C13	H26	1.090960
C13	H24	1.091213
C13	H25	1.088911
C14	H28	1.091166
C14	H29	1.090093
C14	H27	1.091544
C15	C16	1.509249
C15	H30	1.088054
C15	H31	1.091225
C16	H34	1.089607
C16	H33	1.090094
C16	H32	1.090219

Solvation input


CPCM Dielectric	-0.03949290Eh
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	-1772.20457598	Eh
Nuclear Repulsion	1716.32036007	Eh
Electronic Energy	-3488.52493605	Eh
One Electron Energy	-5852.82580654	Eh
Two Electron Energy	2364.30087049	Eh
Potential Energy	-3539.44231291	Eh
Kinetic Energy	1767.23773693	Eh
Virial Ratio	2.00281051
Dispersion correction	-0.018272257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.79133	-8.07350	-1.28217
y	7.71284	-7.41467	0.29817
z	-10.72844	8.88528	-1.84316
μ [Debye]			5.75712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20457598	Eh
Final Single Point Energy	-1772.22284824
CPCM Dielectric	-0.0394929	Eh
Nuclear Repulsion	1716.32036007	Eh
Dispersion correction	-0.018272257	Eh

Report data

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