Fosthiazate_CONF429_gas

Title:	Fosthiazate_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383340
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_CONF429_gas
S	1.195658	0.526690	0.719886
S	-3.692439	-0.633380	0.620543
P	0.281889	-0.464608	-0.859496
O	0.588437	-2.007041	-0.606230
O	0.580272	0.092111	-2.194685
O	-1.285993	-1.138490	1.615668
N	-1.391632	-0.433366	-0.562010
C	-2.352753	-0.235207	-1.636241
C	1.944189	1.974761	-0.147486
C	-3.631716	0.244763	-0.965176
C	2.079431	3.067529	0.913166
C	-1.915195	-0.787193	0.661119
C	3.260757	1.589701	-0.795969
C	2.586076	4.386434	0.343920
C	1.926622	-2.501809	-0.467762
C	2.123889	-3.069985	0.917236
H	-2.526555	-1.174159	-2.167515
H	-1.977735	0.495270	-2.349528
H	1.236260	2.299956	-0.911404
H	-3.612250	1.319627	-0.785634
H	-4.509057	0.004690	-1.561744
H	1.106053	3.228186	1.381813
H	2.750730	2.727146	1.707472
H	3.706588	2.447674	-1.301671
H	3.114648	0.815659	-1.546493
H	3.972152	1.228437	-0.051796
H	3.612243	4.315454	-0.015797
H	1.964560	4.726366	-0.486359
H	2.565143	5.163125	1.108392
H	2.058287	-3.266048	-1.234882
H	2.659666	-1.713671	-0.665355
H	3.121442	-3.503333	0.998315
H	2.026400	-2.294333	1.676135
H	1.395302	-3.851040	1.131728

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	2.076558
S1	C9	1.846495
S2	C12	1.784349
S2	C10	1.813650
P3	O4	1.592864
P3	N7	1.700043
P3	O5	1.477057
O4	C15	1.433425
O6	C12	1.196022
N7	C8	1.454989
N7	C12	1.376719
C8	H18	1.087664
C8	C10	1.521987
C8	H17	1.092744
C9	C11	1.528861
C9	C13	1.517285
C9	H19	1.091094
C10	H21	1.087776
C10	H20	1.089930
C11	C14	1.523234
C11	H23	1.094269
C11	H22	1.092202
C13	H26	1.091049
C13	H25	1.088014
C13	H24	1.091154
C14	H29	1.090002
C14	H27	1.089703
C14	H28	1.091421
C15	H31	1.094330
C15	H30	1.090812
C15	C16	1.509953
C16	H32	1.090631
C16	H33	1.089526
C16	H34	1.089446

Total SCF energy

	Value	Units
Total Energy	-1772.18770288	Eh
Nuclear Repulsion	1675.88114787	Eh
Electronic Energy	-3448.06885075	Eh
One Electron Energy	-5771.46667362	Eh
Two Electron Energy	2323.39782287	Eh
Potential Energy	-3539.46748028	Eh
Kinetic Energy	1767.27977740	Eh
Virial Ratio	2.00277711
Dispersion correction	-0.015815069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93368	-20.77686	0.15682
y	12.73992	-12.16766	0.57227
z	-2.37438	1.71961	-0.65477
μ [Debye]			2.24601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18770288	Eh
Final Single Point Energy	-1772.20351795
Nuclear Repulsion	1675.88114787	Eh
Dispersion correction	-0.015815069	Eh

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