Ethoprophos_CONF1030_gas

Title:	Ethoprophos_CONF1030_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384048
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1030_gas
S	1.488127	-0.327888	1.309635
S	-1.584526	0.595562	0.963247
P	-0.128762	-0.546936	0.020236
O	-0.554650	-2.063686	0.324569
O	0.082701	-0.220578	-1.408293
C	2.043345	1.357833	0.845808
C	-2.741670	0.877946	-0.432332
C	3.393151	1.354382	0.145646
C	-2.402980	2.103947	-1.262619
C	3.401817	0.638615	-1.194718
C	-2.451597	3.405593	-0.477936
C	-0.179020	-3.119189	-0.572881
C	1.296972	-3.446273	-0.518501
H	2.088439	1.924128	1.775588
H	1.279095	1.824728	0.222651
H	-3.719335	0.982072	0.042360
H	-2.779772	-0.020599	-1.046893
H	3.683392	2.400472	0.007546
H	4.144994	0.919236	0.808572
H	-1.422566	1.964367	-1.719182
H	-3.122054	2.147277	-2.086355
H	4.379934	0.722935	-1.667492
H	2.658104	1.051891	-1.875074
H	3.179182	-0.421655	-1.080176
H	-3.432812	3.563245	-0.026296
H	-2.247586	4.258444	-1.124739
H	-1.712790	3.415942	0.323931
H	-0.476841	-2.861949	-1.591136
H	-0.773960	-3.974931	-0.255473
H	1.621855	-3.661873	0.498731
H	1.492924	-4.327797	-1.129842
H	1.906194	-2.631887	-0.909292

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	C6	1.834409
S1	P3	2.079630
S2	P3	2.076974
S2	C7	1.834765
P3	O5	1.480514
P3	O4	1.604534
O4	C12	1.435479
C6	H15	1.091052
C6	H14	1.089594
C6	C8	1.520597
C7	H16	1.091789
C7	H17	1.089275
C7	C9	1.518936
C8	H18	1.094356
C8	H19	1.092745
C8	C10	1.519531
C9	H20	1.090479
C9	H21	1.094297
C9	C11	1.520649
C10	H22	1.089650
C10	H24	1.089430
C10	H23	1.089399
C11	H26	1.089646
C11	H27	1.090382
C11	H25	1.091612
C12	H29	1.089493
C12	H28	1.091656
C12	C13	1.512777
C13	H32	1.089538
C13	H30	1.089400
C13	H31	1.090513

Total SCF energy

	Value	Units
Total Energy	-1604.66979109	Eh
Nuclear Repulsion	1301.31139718	Eh
Electronic Energy	-2905.98118827	Eh
One Electron Energy	-4796.37245041	Eh
Two Electron Energy	1890.39126215	Eh
Potential Energy	-3205.02358962	Eh
Kinetic Energy	1600.35379853	Eh
Virial Ratio	2.00269690
Dispersion correction	-0.014363407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00903	-5.04120	-0.03217
y	7.23408	-7.21128	0.02281
z	-10.51313	10.39366	-0.11947
μ [Debye]			0.31978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.66979109	Eh
Final Single Point Energy	-1604.6841545
Nuclear Repulsion	1301.31139718	Eh
Dispersion correction	-0.014363407	Eh

Report data

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