Fosthiazate_CONF221_gas

Title:	Fosthiazate_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383363
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_CONF221_gas
S	1.452706	0.144577	0.935422
S	-3.602845	0.045924	0.841760
P	0.330177	-0.655227	-0.614553
O	0.318828	-2.226417	-0.344791
O	0.738538	-0.199111	-1.959534
O	-1.385498	-1.001571	1.845701
N	-1.298993	-0.251931	-0.320017
C	-2.194619	0.123752	-1.404393
C	2.108733	1.657988	0.108961
C	-3.342930	0.877276	-0.747947
C	1.019814	2.713569	-0.047357
C	-1.903762	-0.498993	0.894283
C	3.278525	2.120824	0.965905
C	1.496143	3.961681	-0.780207
C	1.332588	-3.093178	-0.875148
C	2.588074	-3.113563	-0.031939
H	-2.565731	-0.766586	-1.918606
H	-1.672550	0.743301	-2.130026
H	2.470948	1.354403	-0.874179
H	-3.091053	1.923922	-0.576756
H	-4.247633	0.827742	-1.350034
H	0.185293	2.284027	-0.604571
H	0.630109	2.976119	0.939695
H	2.950671	2.418828	1.962979
H	3.767102	2.979399	0.505233
H	4.027977	1.337821	1.074674
H	0.664956	4.646257	-0.948287
H	2.253776	4.509331	-0.220137
H	1.916163	3.710857	-1.755453
H	0.870872	-4.079788	-0.895566
H	1.558171	-2.810064	-1.905692
H	3.257486	-3.889062	-0.405846
H	3.121048	-2.165111	-0.066906
H	2.360411	-3.336623	1.009630

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	1.844945
S1	P3	2.074170
S2	C10	1.812697
S2	C12	1.785098
P3	O4	1.594220
P3	O5	1.477760
P3	N7	1.703994
O4	C15	1.435361
O6	C12	1.194311
N7	C12	1.378880
N7	C8	1.455732
C8	C10	1.522281
C8	H18	1.087631
C8	H17	1.093088
C9	C11	1.524609
C9	H19	1.090838
C9	C13	1.522164
C10	H20	1.090053
C10	H21	1.087865
C11	C14	1.523726
C11	H22	1.091521
C11	H23	1.093194
C13	H25	1.089990
C13	H24	1.091078
C13	H26	1.089313
C14	H29	1.091070
C14	H28	1.089774
C14	H27	1.089847
C15	C16	1.512502
C15	H31	1.092274
C15	H30	1.089494
C16	H34	1.089244
C16	H33	1.088506
C16	H32	1.090558

Total SCF energy

	Value	Units
Total Energy	-1772.18625850	Eh
Nuclear Repulsion	1692.02525939	Eh
Electronic Energy	-3464.21151789	Eh
One Electron Energy	-5803.73546665	Eh
Two Electron Energy	2339.52394875	Eh
Potential Energy	-3539.46729627	Eh
Kinetic Energy	1767.28103776	Eh
Virial Ratio	2.00277557
Dispersion correction	-0.016481090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.68744	-17.52568	0.16176
y	12.56400	-11.99337	0.57063
z	-6.87633	5.88501	-0.99133
μ [Debye]			2.93631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.1862585	Eh
Final Single Point Energy	-1772.20273959
Nuclear Repulsion	1692.02525939	Eh
Dispersion correction	-0.016481090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License