Propetamphos_CONF8_gas

Title:	Propetamphos_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394927
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_CONF8_gas
S	-2.807983	-0.598336	1.679158
P	-2.253063	-0.034336	-0.064660
O	-0.679477	-0.230401	-0.452661
O	3.823834	-0.739712	-0.468064
O	-2.869974	-0.853904	-1.299411
O	3.239812	0.765067	1.082000
N	-2.543078	1.548634	-0.431430
C	5.216496	-0.582373	-0.159566
C	-3.670634	2.284981	0.126715
C	0.440997	0.191370	0.203985
C	5.777494	0.648619	-0.849649
C	5.897270	-1.857632	-0.615574
C	-5.010076	1.941442	-0.502273
C	1.583061	-0.327807	-0.269220
C	2.931716	-0.014589	0.214347
C	0.273351	1.158170	1.321224
C	-2.858637	-2.276508	-1.309847
H	5.331942	-0.473673	0.922108
H	-3.450594	3.347426	0.010800
H	-3.695118	2.087289	1.198023
H	-2.264971	1.837460	-1.359990
H	5.301925	1.560826	-0.493755
H	5.647018	0.584108	-1.930913
H	6.845839	0.732752	-0.646929
H	5.793539	-2.000824	-1.691946
H	5.483873	-2.731531	-0.112444
H	6.961686	-1.812538	-0.385183
H	-5.268284	0.897942	-0.321473
H	-5.802307	2.558991	-0.078054
H	-5.000734	2.105312	-1.580519
H	1.519262	-1.036165	-1.084921
H	-0.291071	0.700110	2.134849
H	-0.291700	2.030971	0.992384
H	1.236484	1.478643	1.698711
H	-3.243104	-2.680780	-0.371881
H	-3.502510	-2.592520	-2.127385
H	-1.851826	-2.661147	-1.479977

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	1.914924
P2	N7	1.650583
P2	O3	1.632532
P2	O5	1.605267
O3	C10	1.365480
O4	C15	1.336923
O4	C8	1.435073
O5	C17	1.422687
O6	C15	1.206486
N7	H21	1.011429
N7	C9	1.457778
C8	H18	1.093235
C8	C12	1.515811
C8	C11	1.518642
C9	H19	1.091166
C9	H20	1.089671
C9	C13	1.519128
C10	C16	1.486953
C10	C14	1.340812
C11	H24	1.090658
C11	H22	1.088553
C11	H23	1.091017
C12	H27	1.089998
C12	H25	1.090798
C12	H26	1.089833
C13	H30	1.090667
C13	H29	1.090394
C13	H28	1.090070
C14	C15	1.466565
C14	H31	1.082224
C16	H32	1.091044
C16	H34	1.082970
C16	H33	1.090504
C17	H37	1.091128
C17	H36	1.087568
C17	H35	1.091344

Total SCF energy

	Value	Units
Total Energy	-1488.51124841	Eh
Nuclear Repulsion	1570.35259626	Eh
Electronic Energy	-3058.86384467	Eh
One Electron Energy	-5165.74802731	Eh
Two Electron Energy	2106.88418264	Eh
Potential Energy	-2972.31384399	Eh
Kinetic Energy	1483.80259558	Eh
Virial Ratio	2.00317337
Dispersion correction	-0.015885610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17136	-11.48177	-0.31041
y	3.57327	-3.34991	0.22336
z	-6.22221	4.92961	-1.29261
μ [Debye]			3.42632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51124841	Eh
Final Single Point Energy	-1488.52713402
Nuclear Repulsion	1570.35259626	Eh
Dispersion correction	-0.015885610	Eh

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