Propetamphos_CONF424_gas

Title:	Propetamphos_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394961
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_CONF424_gas
S	-1.938979	-0.827229	-2.315551
P	-2.048797	-0.095754	-0.548289
O	-1.199345	-0.831229	0.623432
O	3.186707	0.569724	0.604959
O	-1.476223	1.397686	-0.366455
O	3.058340	-1.657265	0.413057
N	-3.584487	-0.088652	0.064902
C	4.621754	0.544931	0.575726
C	-3.938560	0.034278	1.476940
C	0.112424	-1.232431	0.475317
C	5.076161	1.825861	1.247778
C	5.125044	0.433695	-0.852948
C	-3.471112	1.331159	2.112104
C	1.075387	-0.314126	0.594406
C	2.520682	-0.584516	0.521170
C	0.222529	-2.692082	0.229645
C	-1.863573	2.402234	-1.293808
H	4.974531	-0.315584	1.150566
H	-3.565909	-0.816615	2.055180
H	-5.027387	-0.009165	1.521438
H	-4.200969	-0.677763	-0.473103
H	6.164896	1.859502	1.285441
H	4.704390	1.893712	2.270000
H	4.732941	2.704357	0.699709
H	6.215269	0.456270	-0.863654
H	4.767616	1.267651	-1.458771
H	4.809430	-0.497549	-1.319713
H	-3.819281	2.193365	1.544137
H	-3.874588	1.405799	3.121701
H	-2.387168	1.386810	2.189441
H	0.792349	0.715694	0.763618
H	-0.254167	-2.926939	-0.725092
H	-0.317638	-3.240173	1.003787
H	1.252083	-3.027700	0.207608
H	-2.940557	2.579641	-1.257757
H	-1.343272	3.313603	-1.007706
H	-1.582246	2.126970	-2.311403

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	1.915811
P2	O3	1.623398
P2	N7	1.653601
P2	O5	1.609741
O3	C10	1.379724
O4	C8	1.435559
O4	C15	1.335245
O5	C17	1.420965
O6	C15	1.204805
N7	H21	1.008242
N7	C9	1.460935
C8	C11	1.516219
C8	H18	1.093334
C8	C12	1.518810
C9	C13	1.517841
C9	H19	1.094189
C9	H20	1.090601
C10	C14	1.335951
C10	C16	1.484270
C11	H22	1.089906
C11	H23	1.089842
C11	H24	1.090841
C12	H25	1.090511
C12	H27	1.088438
C12	H26	1.090990
C13	H28	1.089590
C13	H30	1.088123
C13	H29	1.089794
C14	C15	1.472193
C14	H31	1.081329
C16	H32	1.092666
C16	H34	1.083100
C16	H33	1.091549
C17	H37	1.091061
C17	H35	1.092093
C17	H36	1.087732

Total SCF energy

	Value	Units
Total Energy	-1488.51090935	Eh
Nuclear Repulsion	1605.98755416	Eh
Electronic Energy	-3094.49846351	Eh
One Electron Energy	-5237.13050737	Eh
Two Electron Energy	2142.63204387	Eh
Potential Energy	-2972.30200703	Eh
Kinetic Energy	1483.79109769	Eh
Virial Ratio	2.00318091
Dispersion correction	-0.016666249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18229	-10.93450	-0.75220
y	10.33341	-9.26146	1.07195
z	8.47526	-7.58560	0.88966
μ [Debye]			4.02406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51090935	Eh
Final Single Point Energy	-1488.5275756
Nuclear Repulsion	1605.98755416	Eh
Dispersion correction	-0.016666249	Eh

Report data

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