Ethoprophos_CONF753_gas

Title:	Ethoprophos_CONF753_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383994
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_CONF753_gas
S	1.615890	0.177590	1.267264
S	-1.620810	-0.067814	1.086041
P	0.108993	-0.597461	0.059794
O	0.148532	-2.176329	0.341927
O	0.210410	-0.202944	-1.364373
C	2.935338	0.437949	0.023320
C	-1.675634	1.718813	0.682955
C	2.835912	1.780489	-0.678600
C	-2.305765	2.031376	-0.664073
C	3.982742	1.980144	-1.660589
C	-3.757106	1.592915	-0.776062
C	-0.317943	-3.104210	-0.650451
C	-1.825653	-3.129409	-0.772196
H	2.920752	-0.384797	-0.691456
H	3.865985	0.355805	0.588316
H	-0.661867	2.116513	0.758764
H	-2.251630	2.162393	1.497387
H	1.882443	1.836128	-1.204382
H	2.837432	2.579091	0.066752
H	-2.239137	3.114321	-0.807221
H	-1.708368	1.578611	-1.455889
H	3.978908	1.211125	-2.434184
H	4.952324	1.944278	-1.161113
H	3.906096	2.945894	-2.159537
H	-4.174879	1.873761	-1.742399
H	-4.374943	2.054825	-0.003688
H	-3.855211	0.511805	-0.676690
H	0.057330	-4.072463	-0.320946
H	0.140945	-2.875809	-1.614374
H	-2.118323	-3.927939	-1.454776
H	-2.300873	-3.317861	0.190005
H	-2.216555	-2.193765	-1.170703

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	1.831973
S1	P3	2.080727
S2	C7	1.832354
S2	P3	2.079886
P3	O4	1.604365
P3	O5	1.481277
O4	C12	1.436446
C6	C8	1.518220
C6	H14	1.089967
C6	H15	1.091820
C7	H16	1.091621
C7	H17	1.091712
C7	C9	1.519620
C8	H18	1.090250
C8	H19	1.092391
C8	C10	1.522952
C9	C11	1.520257
C9	H20	1.094395
C9	H21	1.090345
C10	H22	1.090804
C10	H24	1.089723
C10	H23	1.091262
C11	H26	1.091625
C11	H25	1.089594
C11	H27	1.090091
C12	H28	1.089457
C12	C13	1.512827
C12	H29	1.091738
C13	H32	1.089515
C13	H30	1.090514
C13	H31	1.089577

Total SCF energy

	Value	Units
Total Energy	-1604.67186238	Eh
Nuclear Repulsion	1290.00124986	Eh
Electronic Energy	-2894.67311224	Eh
One Electron Energy	-4773.70084587	Eh
Two Electron Energy	1879.02773363	Eh
Potential Energy	-3205.01759461	Eh
Kinetic Energy	1600.34573223	Eh
Virial Ratio	2.00270325
Dispersion correction	-0.013688948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78959	1.82599	0.03641
y	7.94385	-7.85648	0.08737
z	-12.59416	12.45961	-0.13455
μ [Debye]			0.41815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67186238	Eh
Final Single Point Energy	-1604.68555133
Nuclear Repulsion	1290.00124986	Eh
Dispersion correction	-0.013688948	Eh

Report data

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