Propetamphos_CONF454_gas

Title:	Propetamphos_CONF454_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394958
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_CONF454_gas
S	-3.160247	-2.060249	0.393482
P	-2.304831	-0.357402	0.172676
O	-0.981855	-0.020887	1.053382
O	3.297472	0.668199	-0.389336
O	-1.673783	-0.075800	-1.278397
O	3.082974	-1.397309	0.451716
N	-3.296954	0.908877	0.542101
C	4.696401	0.473683	-0.645670
C	-2.878562	2.282689	0.805623
C	0.241466	-0.635133	0.912181
C	5.500349	0.693782	0.623910
C	5.067303	1.455791	-1.739537
C	-2.222455	2.958259	-0.385162
C	1.207941	0.095264	0.348502
C	2.603462	-0.328946	0.166869
C	0.306097	-2.008161	1.476728
C	-2.436745	-0.343432	-2.444778
H	4.854942	-0.547723	-1.001406
H	-2.217231	2.335871	1.675089
H	-3.784033	2.830397	1.068867
H	-4.134200	0.612413	1.017159
H	6.563783	0.573349	0.414752
H	5.233701	-0.023269	1.398286
H	5.348123	1.701852	1.012392
H	4.914785	2.486592	-1.417007
H	4.478749	1.288845	-2.641421
H	6.118951	1.340010	-2.000991
H	-2.866144	2.914299	-1.263135
H	-2.035215	4.006592	-0.153521
H	-1.266950	2.504953	-0.641676
H	0.960371	1.089708	0.000939
H	-0.285373	-2.693706	0.865998
H	-0.138612	-2.018696	2.472307
H	1.324226	-2.374412	1.526595
H	-3.306112	0.313774	-2.508705
H	-1.787822	-0.157126	-3.296734
H	-2.774076	-1.380266	-2.465686

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	1.918379
P2	O5	1.607213
P2	O3	1.624546
P2	N7	1.650529
O3	C10	1.376136
O4	C8	1.435460
O4	C15	1.336156
O5	C17	1.419219
O6	C15	1.205184
N7	H21	1.007250
N7	C9	1.460087
C8	H18	1.093139
C8	C12	1.516130
C8	C11	1.518753
C9	H19	1.093690
C9	H20	1.090486
C9	C13	1.518170
C10	C16	1.485966
C10	C14	1.336147
C11	H22	1.090478
C11	H24	1.091007
C11	H23	1.088541
C12	H27	1.089829
C12	H25	1.090797
C12	H26	1.089799
C13	H29	1.089825
C13	H28	1.089543
C13	H30	1.088244
C14	C15	1.469838
C14	H31	1.082132
C16	H33	1.090438
C16	H34	1.083150
C16	H32	1.092154
C17	H36	1.087033
C17	H35	1.091698
C17	H37	1.090529

Total SCF energy

	Value	Units
Total Energy	-1488.50991734	Eh
Nuclear Repulsion	1600.61837444	Eh
Electronic Energy	-3089.12829177	Eh
One Electron Energy	-5226.28577259	Eh
Two Electron Energy	2137.15748082	Eh
Potential Energy	-2972.30874730	Eh
Kinetic Energy	1483.79882996	Eh
Virial Ratio	2.00317502
Dispersion correction	-0.016812213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37438	-16.52030	-0.14592
y	14.69951	-13.01057	1.68894
z	-6.14222	5.64158	-0.50065
μ [Debye]			4.49291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50991734	Eh
Final Single Point Energy	-1488.52672955
Nuclear Repulsion	1600.61837444	Eh
Dispersion correction	-0.016812213	Eh

Report data

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