Propetamphos_CONF151_gas

Title:	Propetamphos_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395057
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF151_gas
S	-1.594519	-0.419567	2.397073
P	-2.093531	0.021790	0.605880
O	-1.350077	-0.856575	-0.563048
O	3.001160	0.527067	0.246419
O	-3.598943	-0.285837	0.145916
O	2.935122	-1.406720	-0.877738
N	-1.885210	1.608151	0.207723
C	4.435848	0.526090	0.256749
C	-2.470526	2.297530	-0.939808
C	-0.020794	-1.107502	-0.714138
C	4.849750	1.382424	1.436984
C	4.975293	1.056646	-1.060036
C	-2.065788	1.705455	-2.277528
C	0.914514	-0.282686	-0.224903
C	2.363877	-0.488349	-0.343823
C	0.172300	-2.366084	-1.484206
C	-4.158035	-1.580430	0.328051
H	4.790524	-0.497132	0.405396
H	-2.113933	3.326492	-0.886456
H	-3.560786	2.335493	-0.863129
H	-1.721071	2.182818	1.019229
H	4.447584	0.991712	2.371325
H	4.507614	2.411742	1.320962
H	5.936399	1.398557	1.521146
H	6.064921	1.090404	-1.028218
H	4.615195	2.069043	-1.249859
H	4.689672	0.421257	-1.896638
H	-0.982012	1.633197	-2.363414
H	-2.490261	0.715799	-2.435938
H	-2.428501	2.345940	-3.081450
H	0.616512	0.608992	0.308223
H	-0.391301	-2.319963	-2.417790
H	-0.222323	-3.208333	-0.911890
H	1.215346	-2.553501	-1.705210
H	-3.775801	-2.281673	-0.414852
H	-3.945530	-1.964603	1.327400
H	-5.234207	-1.483708	0.206029

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	P2	1.911068
P2	O3	1.640318
P2	O5	1.603891
P2	N7	1.648778
O3	C10	1.361171
O4	C8	1.434726
O4	C15	1.336258
O5	C17	1.421875
O6	C15	1.206147
N7	H21	1.007832
N7	C9	1.461049
C8	H18	1.093103
C8	C12	1.518688
C8	C11	1.515776
C9	H19	1.090306
C9	C13	1.517847
C9	H20	1.093612
C10	C14	1.339580
C10	C16	1.488059
C11	H23	1.090877
C11	H24	1.090023
C11	H22	1.089673
C12	H25	1.090615
C12	H26	1.091170
C12	H27	1.088670
C13	H29	1.088435
C13	H28	1.089572
C13	H30	1.089987
C14	C15	1.468704
C14	H31	1.080795
C16	H33	1.092088
C16	H34	1.082549
C16	H32	1.091491
C17	H37	1.087378
C17	H36	1.091534
C17	H35	1.090756

Total SCF energy

	Value	Units
Total Energy	-1488.51155203	Eh
Nuclear Repulsion	1617.15398938	Eh
Electronic Energy	-3105.66554141	Eh
One Electron Energy	-5259.43716571	Eh
Two Electron Energy	2153.77162430	Eh
Potential Energy	-2972.30810100	Eh
Kinetic Energy	1483.79654898	Eh
Virial Ratio	2.00317766
Dispersion correction	-0.017048500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85569	-12.57627	-0.72058
y	6.84897	-5.99678	0.85220
z	-11.40648	10.60262	-0.80386
μ [Debye]			3.49593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51155203	Eh
Final Single Point Energy	-1488.52860053
Nuclear Repulsion	1617.15398938	Eh
Dispersion correction	-0.017048500	Eh

Report data

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