Parathion_CONF98_gas

Title:	Parathion_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381694
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_CONF98_gas
S	-1.861198	-0.565299	-1.810606
P	-1.887966	-0.391943	0.097008
O	-0.582183	-0.963145	0.879842
O	-1.985494	1.073490	0.704222
O	-3.024000	-1.167916	0.887046
O	5.040386	1.677310	0.668722
O	5.180066	0.388831	-1.034861
N	4.590515	0.855811	-0.091873
C	0.672452	-0.494201	0.608604
C	-2.410357	2.214456	-0.059166
C	-3.565026	-2.415370	0.423032
C	1.223610	0.468378	1.442774
C	1.390559	-1.008843	-0.461701
C	3.228325	0.389656	0.149263
C	2.513919	0.910635	1.216935
C	2.679765	-0.565203	-0.692514
C	-1.226790	2.942545	-0.650233
C	-4.889325	-2.196244	-0.268125
H	-3.105320	1.907663	-0.843527
H	-2.953788	2.844472	0.644487
H	-2.861896	-2.915224	-0.247196
H	-3.677816	-3.035949	1.311728
H	0.647322	0.855788	2.271431
H	0.942742	-1.752486	-1.105498
H	2.956247	1.652927	1.864672
H	3.248735	-0.960159	-1.521077
H	-1.569350	3.844801	-1.157575
H	-0.516469	3.239754	0.120870
H	-0.709368	2.322070	-1.380902
H	-4.762789	-1.604388	-1.173733
H	-5.318853	-3.157615	-0.551036
H	-5.598664	-1.690729	0.386454

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	1.915662
P2	O4	1.589250
P2	O5	1.586464
P2	O3	1.626090
O3	C9	1.366597
O4	C10	1.437036
O5	C11	1.436718
O6	N8	1.206544
O7	N8	1.206179
N8	C14	1.459797
C9	C13	1.387835
C9	C12	1.387866
C10	H20	1.089663
C10	H19	1.091933
C10	C17	1.510068
C11	H22	1.089780
C11	H21	1.092452
C11	C18	1.509795
C12	C15	1.382567
C12	H23	1.081141
C13	C16	1.382803
C13	H24	1.080750
C14	C15	1.386261
C14	C16	1.386096
C15	H25	1.079914
C16	H26	1.079923
C17	H29	1.089308
C17	H27	1.090325
C17	H28	1.089720
C18	H32	1.089578
C18	H30	1.089234
C18	H31	1.090306

Total SCF energy

	Value	Units
Total Energy	-1560.03120855	Eh
Nuclear Repulsion	1681.06223845	Eh
Electronic Energy	-3241.09344700	Eh
One Electron Energy	-5484.20034903	Eh
Two Electron Energy	2243.10690202	Eh
Potential Energy	-3115.32332821	Eh
Kinetic Energy	1555.29211966	Eh
Virial Ratio	2.00304707
Dispersion correction	-0.014892553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.67399	17.60742	-2.06656
y	1.74098	-1.97965	-0.23867
z	-1.15064	1.64576	0.49512
μ [Debye]			5.43540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.03120855	Eh
Final Single Point Energy	-1560.04610111
Nuclear Repulsion	1681.06223845	Eh
Dispersion correction	-0.014892553	Eh

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