Propetamphos_CONF2_gas

Title:	Propetamphos_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395029
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_CONF2_gas
S	-1.634429	0.478470	1.870402
P	-2.030234	-0.014472	0.066670
O	-1.194276	-1.284338	-0.542546
O	3.044251	0.561201	-0.188084
O	-3.504320	-0.585461	-0.218587
O	3.119015	-1.675630	-0.257947
N	-1.817137	1.165173	-1.067418
C	4.470602	0.658219	-0.067708
C	-2.009995	2.580343	-0.780563
C	0.151035	-1.505731	-0.471605
C	4.891022	0.466025	1.379339
C	4.848293	2.026633	-0.600879
C	-3.465845	3.012744	-0.737765
C	1.026024	-0.497783	-0.363963
C	2.484528	-0.650010	-0.266606
C	0.428605	-2.966037	-0.544581
C	-4.040872	-1.638329	0.571722
H	4.935239	-0.115206	-0.684912
H	-1.462530	3.141521	-1.539534
H	-1.525907	2.792202	0.172394
H	-2.003155	0.893862	-2.023303
H	4.641488	-0.530090	1.741071
H	4.410696	1.202391	2.025358
H	5.970273	0.591713	1.472665
H	5.929150	2.158446	-0.551845
H	4.386970	2.822616	-0.014782
H	4.544037	2.147624	-1.640536
H	-3.998200	2.505969	0.066985
H	-3.542042	4.086529	-0.564772
H	-3.978412	2.789718	-1.674498
H	0.667104	0.521471	-0.335524
H	0.022770	-3.460390	0.340740
H	1.489191	-3.176002	-0.603966
H	-0.073699	-3.397574	-1.412241
H	-5.101038	-1.702065	0.337930
H	-3.566125	-2.591223	0.332422
H	-3.919204	-1.434040	1.636735

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	1.911309
P2	O3	1.637843
P2	O5	1.606340
P2	N7	1.650190
O3	C10	1.365251
O4	C8	1.434706
O4	C15	1.336596
O5	C17	1.421621
O6	C15	1.206045
N7	H21	1.010905
N7	C9	1.456773
C8	C12	1.516403
C8	C11	1.519091
C8	H18	1.093167
C9	C13	1.519310
C9	H19	1.091181
C9	H20	1.089657
C10	C14	1.339086
C10	C16	1.488242
C11	H22	1.088743
C11	H23	1.091003
C11	H24	1.090546
C12	H25	1.089968
C12	H27	1.089999
C12	H26	1.090833
C13	H29	1.090297
C13	H28	1.089883
C13	H30	1.090841
C14	H31	1.080977
C14	C15	1.469655
C16	H32	1.092191
C16	H33	1.082799
C16	H34	1.091498
C17	H36	1.091172
C17	H37	1.091233
C17	H35	1.087508

Total SCF energy

	Value	Units
Total Energy	-1488.51247100	Eh
Nuclear Repulsion	1605.27630088	Eh
Electronic Energy	-3093.78877189	Eh
One Electron Energy	-5235.78102207	Eh
Two Electron Energy	2141.99225019	Eh
Potential Energy	-2972.30380464	Eh
Kinetic Energy	1483.79133364	Eh
Virial Ratio	2.00318181
Dispersion correction	-0.016221272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46504	-10.15796	-0.69292
y	7.95998	-7.54870	0.41129
z	-3.01726	2.04031	-0.97695
μ [Debye]			3.21889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.512471	Eh
Final Single Point Energy	-1488.52869227
Nuclear Repulsion	1605.27630088	Eh
Dispersion correction	-0.016221272	Eh

Report data

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