Parathion_CONF52_gas

Title:	Parathion_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381700
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Parathion_CONF52_gas
S	-2.034461	-0.148743	-1.999756
P	-1.859470	-0.332504	-0.103252
O	-0.473209	-0.965503	0.449765
O	-1.912635	0.989658	0.776540
O	-2.889190	-1.296788	0.623871
O	5.639858	0.032192	0.643468
O	5.075373	1.673778	-0.609124
N	4.824270	0.692725	0.047614
C	0.793430	-0.502560	0.297925
C	-2.860294	2.040076	0.537612
C	-3.474299	-2.441295	-0.016664
C	1.776614	-1.226015	0.966535
C	1.134515	0.611038	-0.461583
C	3.431121	0.276541	0.132246
C	3.097903	-0.838874	0.886315
C	2.459984	0.998712	-0.540818
C	-2.183337	3.368551	0.771231
C	-4.895042	-2.143178	-0.429100
H	-3.241967	1.976297	-0.485007
H	-3.698447	1.897825	1.222130
H	-2.879876	-2.744596	-0.881372
H	-3.433235	-3.245042	0.718469
H	1.495074	-2.090510	1.552035
H	0.389058	1.169134	-1.009687
H	3.859862	-1.399482	1.407390
H	2.730222	1.861665	-1.131435
H	-1.374535	3.529935	0.059993
H	-2.906353	4.173877	0.644064
H	-1.775840	3.438930	1.778831
H	-5.353674	-3.040348	-0.844984
H	-5.495734	-1.822503	0.421336
H	-4.922505	-1.366590	-1.192413

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	1.913405
P2	O4	1.589016
P2	O5	1.587096
P2	O3	1.621183
O3	C9	1.357109
O4	C10	1.434755
O5	C11	1.436152
O6	N8	1.206868
O7	N8	1.206989
N8	C14	1.456446
C9	C12	1.391789
C9	C13	1.390429
C10	H19	1.093385
C10	C17	1.509203
C10	H20	1.091467
C11	H22	1.090007
C11	C18	1.509135
C11	H21	1.092268
C12	C15	1.379173
C12	H23	1.081400
C13	C16	1.383271
C13	H24	1.080553
C14	C16	1.384794
C14	C15	1.387013
C15	H25	1.079992
C16	H26	1.080067
C17	H29	1.089158
C17	H28	1.089713
C17	H27	1.089066
C18	H32	1.089261
C18	H30	1.090054
C18	H31	1.089452

Total SCF energy

	Value	Units
Total Energy	-1560.03165540	Eh
Nuclear Repulsion	1654.55542207	Eh
Electronic Energy	-3214.58707747	Eh
One Electron Energy	-5431.03569943	Eh
Two Electron Energy	2216.44862196	Eh
Potential Energy	-3115.31686692	Eh
Kinetic Energy	1555.28521152	Eh
Virial Ratio	2.00305182
Dispersion correction	-0.013865296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.98071	20.51836	-2.46236
y	2.26748	-2.62719	-0.35971
z	2.65529	-2.02623	0.62906
μ [Debye]			6.52421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.0316554	Eh
Final Single Point Energy	-1560.0455207
Nuclear Repulsion	1654.55542207	Eh
Dispersion correction	-0.013865296	Eh

Report data

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