Fosthiazate_CONF307_gas

Title:	Fosthiazate_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383358
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_CONF307_gas
S	0.643155	1.573105	0.672475
S	-3.697299	-0.765382	0.330038
P	0.405673	-0.041317	-0.596502
O	1.068454	-1.246960	0.204964
O	0.825050	0.119474	-2.004235
O	-1.437252	-0.983045	1.681264
N	-1.279776	-0.324363	-0.522351
C	-2.139080	0.228979	-1.562149
C	2.294827	2.259123	0.208548
C	-3.463125	-0.510166	-1.447791
C	3.430332	1.252075	0.345559
C	-1.939012	-0.715026	0.631035
C	2.265458	2.950713	-1.143960
C	3.575226	0.640842	1.729579
C	1.029807	-2.589005	-0.295998
C	2.102208	-3.381403	0.411242
H	-1.685392	0.086205	-2.539576
H	-2.283906	1.301144	-1.402523
H	2.412137	3.016368	0.990706
H	-4.283379	0.076924	-1.855351
H	-3.432477	-1.472918	-1.957709
H	3.322795	0.472164	-0.412342
H	4.350369	1.786377	0.087648
H	3.208035	3.479222	-1.301646
H	1.459331	3.680937	-1.196627
H	2.134052	2.237734	-1.954520
H	4.451705	-0.005456	1.772315
H	3.699776	1.412802	2.490768
H	2.707446	0.042966	2.001572
H	0.042940	-3.013117	-0.094597
H	1.191116	-2.593332	-1.376985
H	3.093320	-2.979673	0.201636
H	1.947349	-3.375425	1.489621
H	2.078529	-4.416761	0.071830

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	2.067138
S1	C9	1.847666
S2	C10	1.811256
S2	C12	1.784575
P3	N7	1.710658
P3	O5	1.477648
P3	O4	1.592232
O4	C15	1.433018
O6	C12	1.194395
N7	C8	1.458002
N7	C12	1.384741
C8	C10	1.520693
C8	H18	1.093615
C8	H17	1.087005
C9	C11	1.523906
C9	H19	1.094967
C9	C13	1.519354
C10	H20	1.087932
C10	H21	1.089884
C11	H23	1.094744
C11	H22	1.092813
C11	C14	1.519905
C13	H25	1.088964
C13	H24	1.092080
C13	H26	1.087481
C14	H27	1.089836
C14	H29	1.088337
C14	H28	1.091258
C15	H31	1.092965
C15	H30	1.092859
C15	C16	1.509347
C16	H33	1.089458
C16	H32	1.089782
C16	H34	1.089829

Total SCF energy

	Value	Units
Total Energy	-1772.18678469	Eh
Nuclear Repulsion	1698.25791085	Eh
Electronic Energy	-3470.44469554	Eh
One Electron Energy	-5816.18960978	Eh
Two Electron Energy	2345.74491423	Eh
Potential Energy	-3539.45790849	Eh
Kinetic Energy	1767.27112379	Eh
Virial Ratio	2.00278150
Dispersion correction	-0.017235009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.80687	-21.74345	0.06341
y	0.42835	-0.45222	-0.02387
z	-3.38467	2.48549	-0.89918
μ [Debye]			2.29201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18678469	Eh
Final Single Point Energy	-1772.2040197
Nuclear Repulsion	1698.25791085	Eh
Dispersion correction	-0.017235009	Eh

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