Parathion_CONF3_gas

Title:	Parathion_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381707
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_CONF3_gas
S	-1.741428	0.117867	-1.852011
P	-1.763502	-0.076916	0.048904
O	-0.440246	-0.736542	0.723443
O	-1.899062	1.243787	0.924099
O	-2.870874	-1.026469	0.676659
O	5.741121	-0.485041	0.250897
O	5.256823	1.414365	-0.608192
N	4.956162	0.359666	-0.104565
C	0.855548	-0.414790	0.472776
C	-2.697112	2.356848	0.496141
C	-3.235501	-2.268087	0.050399
C	1.800114	-1.368864	0.836096
C	1.258507	0.793081	-0.085763
C	3.538603	0.086820	0.091759
C	3.144856	-1.119791	0.650301
C	2.605076	1.039735	-0.278709
C	-4.178745	2.059023	0.525286
C	-4.572599	-2.139208	-0.638184
H	-2.446293	3.157458	1.190379
H	-2.383542	2.663279	-0.504846
H	-2.468932	-2.581963	-0.662207
H	-3.268541	-3.007140	0.850780
H	1.473082	-2.304461	1.268563
H	0.542905	1.546962	-0.377967
H	3.877697	-1.860411	0.934299
H	2.920642	1.976006	-0.714468
H	-4.733020	2.973614	0.313762
H	-4.458039	1.324528	-0.229698
H	-4.491531	1.691175	1.501539
H	-4.864711	-3.103230	-1.055126
H	-5.349149	-1.825930	0.059008
H	-4.521052	-1.420739	-1.455380

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	1.910996
P2	O3	1.625151
P2	O4	1.590157
P2	O5	1.588081
O3	C9	1.358470
O4	C10	1.434900
O5	C11	1.437626
O6	N8	1.206666
O7	N8	1.206825
N8	C14	1.456867
C9	C12	1.390850
C9	C13	1.390429
C10	C17	1.511551
C10	H19	1.088969
C10	H20	1.092795
C11	H22	1.089909
C11	H21	1.092682
C11	C18	1.509499
C12	H23	1.081351
C12	C15	1.380177
C13	H24	1.079725
C13	C16	1.382503
C14	C16	1.384473
C14	C15	1.386692
C15	H25	1.079921
C16	H26	1.079848
C17	H29	1.089136
C17	H28	1.089720
C17	H27	1.090156
C18	H32	1.089341
C18	H30	1.090187
C18	H31	1.089610

Total SCF energy

	Value	Units
Total Energy	-1560.03151263	Eh
Nuclear Repulsion	1663.48797088	Eh
Electronic Energy	-3223.51948351	Eh
One Electron Energy	-5448.91470952	Eh
Two Electron Energy	2225.39522602	Eh
Potential Energy	-3115.32543164	Eh
Kinetic Energy	1555.29391901	Eh
Virial Ratio	2.00304611
Dispersion correction	-0.014571674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70819	24.19708	-2.51111
y	-0.67114	0.36742	-0.30372
z	1.14129	-0.53592	0.60537
μ [Debye]			6.61083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.03151263	Eh
Final Single Point Energy	-1560.0460843
Nuclear Repulsion	1663.48797088	Eh
Dispersion correction	-0.014571674	Eh

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