Propetamphos_CONF181_gas

Title:	Propetamphos_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395040
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_CONF181_gas
S	-1.291563	2.556301	0.399996
P	-1.888970	0.801841	-0.076589
O	-1.093367	-0.008602	-1.244505
O	3.043798	-0.274383	0.854800
O	-1.797053	-0.322127	1.068144
O	3.029454	-1.336871	-1.113869
N	-3.436807	0.785920	-0.649898
C	4.411831	-0.637477	1.091301
C	-4.079665	-0.302359	-1.381224
C	0.190066	-0.468601	-1.272330
C	4.610066	-0.579557	2.593244
C	5.346856	0.300935	0.348565
C	-4.236188	-1.575229	-0.568517
C	1.074623	-0.194426	-0.305144
C	2.462569	-0.675896	-0.278950
C	0.398008	-1.267971	-2.510797
C	-2.286582	-0.030136	2.368515
H	4.574548	-1.660089	0.740662
H	-3.551995	-0.518527	-2.314640
H	-5.068432	0.063213	-1.660100
H	-3.769704	1.710543	-0.872142
H	4.448229	0.428697	2.976635
H	5.628918	-0.874319	2.844403
H	3.929645	-1.255556	3.110725
H	6.383122	0.040696	0.567251
H	5.188897	1.335207	0.657782
H	5.210697	0.234070	-0.729372
H	-4.751489	-1.377177	0.371047
H	-4.826639	-2.298039	-1.131405
H	-3.279039	-2.040067	-0.340798
H	0.789227	0.428120	0.531555
H	-0.320389	-2.089275	-2.547274
H	1.401085	-1.670375	-2.569798
H	0.215544	-0.642636	-3.386855
H	-1.797228	0.851686	2.784945
H	-3.365775	0.135828	2.357419
H	-2.066161	-0.893936	2.990849

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	1.913677
P2	N7	1.650677
P2	O3	1.629058
P2	O5	1.606912
O3	C10	1.363662
O4	C15	1.335825
O4	C8	1.435021
O5	C17	1.419811
O6	C15	1.206373
N7	H21	1.007542
N7	C9	1.460293
C8	C11	1.516075
C8	H18	1.093234
C8	C12	1.518732
C9	C13	1.518285
C9	H19	1.093814
C9	H20	1.090447
C10	C14	1.339053
C10	C16	1.488635
C11	H22	1.090759
C11	H23	1.089966
C11	H24	1.089832
C12	H25	1.090594
C12	H27	1.088558
C12	H26	1.091002
C13	H28	1.089743
C13	H30	1.088147
C13	H29	1.089922
C14	H31	1.081240
C14	C15	1.469317
C16	H33	1.082393
C16	H34	1.091703
C16	H32	1.091772
C17	H35	1.091096
C17	H36	1.091936
C17	H37	1.087215

Total SCF energy

	Value	Units
Total Energy	-1488.51142211	Eh
Nuclear Repulsion	1608.58372805	Eh
Electronic Energy	-3097.09515016	Eh
One Electron Energy	-5242.27966111	Eh
Two Electron Energy	2145.18451095	Eh
Potential Energy	-2972.30952728	Eh
Kinetic Energy	1483.79810517	Eh
Virial Ratio	2.00317652
Dispersion correction	-0.016671470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24930	-7.48768	-1.23839
y	-11.00395	10.30856	-0.69539
z	4.16867	-3.89245	0.27622
μ [Debye]			3.67768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51142211	Eh
Final Single Point Energy	-1488.52809358
Nuclear Repulsion	1608.58372805	Eh
Dispersion correction	-0.016671470	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License