Phosmet_CONF23_gas

Title:	Phosmet_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381226
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF23_gas
S	-1.778654	0.072262	-1.787434
S	-3.670881	1.284072	0.642975
P	-2.190855	0.143743	0.245695
O	0.706654	-2.327586	0.546771
O	1.387848	0.942762	-2.560659
O	-0.799472	0.538814	0.967041
O	-2.279279	-1.405332	0.619339
N	0.762075	-0.801317	-1.192038
C	2.338876	-0.545337	0.448279
C	2.554654	0.442732	-0.495404
C	1.182380	-1.365291	0.015125
C	1.541121	0.290970	-1.566725
C	-0.431111	-1.174882	-1.879083
C	3.130345	-0.658984	1.570921
C	3.569514	1.365708	-0.357492
C	4.155930	0.269259	1.723691
C	4.371413	1.265804	0.775548
C	-0.390193	1.899035	1.024023
C	-2.402249	-1.815961	1.979704
H	-0.240239	-1.275106	-2.947141
H	-0.780171	-2.127893	-1.490216
H	2.957282	-1.437002	2.302065
H	3.733241	2.134984	-1.100096
H	4.798360	0.217686	2.592467
H	5.177767	1.971428	0.924101
H	-1.118380	2.505205	1.563739
H	-0.256028	2.316281	0.023214
H	0.563675	1.917150	1.546808
H	-2.722722	-2.854252	1.965048
H	-3.149487	-1.218855	2.505498
H	-1.444221	-1.743927	2.492316

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	C13	1.838380
S1	P3	2.075725
S2	P3	1.910146
P3	O6	1.616282
P3	O7	1.595952
O4	C11	1.197904
O5	C12	1.198428
O6	C18	1.421604
O7	C19	1.426300
N8	C11	1.397128
N8	C12	1.392980
N8	C13	1.426630
C9	C11	1.482373
C9	C14	1.378283
C9	C10	1.383249
C10	C15	1.378711
C10	C12	1.482569
C13	H21	1.086872
C13	H20	1.089598
C14	C16	1.391689
C14	H22	1.081589
C15	C17	1.391691
C15	H23	1.081690
C16	C17	1.392304
C16	H24	1.081734
C17	H25	1.081749
C18	H28	1.087886
C18	H26	1.090409
C18	H27	1.092572
C19	H29	1.086723
C19	H31	1.088934
C19	H30	1.091494

Total SCF energy

	Value	Units
Total Energy	-1920.00261509	Eh
Nuclear Repulsion	2010.02770068	Eh
Electronic Energy	-3930.03031577	Eh
One Electron Energy	-6638.83558638	Eh
Two Electron Energy	2708.80527060	Eh
Potential Energy	-3834.78256663	Eh
Kinetic Energy	1914.77995154	Eh
Virial Ratio	2.00272755
Dispersion correction	-0.018820259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30298	-7.19444	2.10854
y	0.14977	-0.39022	-0.24045
z	9.64342	-8.60431	1.03911
μ [Debye]			6.00614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00261509	Eh
Final Single Point Energy	-1920.02143535
Nuclear Repulsion	2010.02770068	Eh
Dispersion correction	-0.018820259	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License