Ethoprophos_CONF412_gas

Title:	Ethoprophos_CONF412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384025
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_CONF412_gas
S	1.708912	-0.667074	1.022548
S	-0.835389	1.422509	0.803372
P	-0.000336	-0.250892	-0.093950
O	-0.985917	-1.424140	0.389303
O	0.226746	-0.127742	-1.551449
C	2.969325	0.140614	-0.027227
C	-1.971967	1.953001	-0.533393
C	3.013766	1.651234	0.117795
C	-3.129139	1.010658	-0.823163
C	4.123934	2.254388	-0.732514
C	-3.981053	0.669971	0.388492
C	-0.808700	-2.750436	-0.135450
C	-1.608550	-2.962649	-1.401072
H	2.794372	-0.158421	-1.060415
H	3.912173	-0.309496	0.290440
H	-1.377286	2.132057	-1.427906
H	-2.339962	2.918619	-0.181101
H	2.051245	2.074559	-0.175518
H	3.157032	1.911446	1.168446
H	-3.745812	1.495922	-1.585754
H	-2.749935	0.098543	-1.287212
H	5.103805	1.869593	-0.444876
H	4.152193	3.338499	-0.625101
H	3.978733	2.032399	-1.790566
H	-3.411573	0.111828	1.130330
H	-4.836540	0.060099	0.098422
H	-4.366119	1.570012	0.871160
H	-1.142643	-3.421725	0.655701
H	0.252647	-2.954584	-0.305970
H	-1.511323	-3.999205	-1.725180
H	-2.667108	-2.763178	-1.236040
H	-1.252703	-2.321859	-2.205591

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	1.828395
S1	P3	2.083580
S2	P3	2.074312
S2	C7	1.833077
P3	O5	1.480215
P3	O4	1.606678
O4	C12	1.437300
C6	C8	1.518216
C6	H15	1.092004
C6	H14	1.089728
C7	H17	1.091764
C7	C9	1.520205
C7	H16	1.088972
C8	H19	1.091835
C8	H18	1.091642
C8	C10	1.522923
C9	H20	1.094217
C9	C11	1.519846
C9	H21	1.091371
C10	H22	1.091307
C10	H23	1.089786
C10	H24	1.090796
C11	H25	1.089107
C11	H27	1.091475
C11	H26	1.089928
C12	H29	1.094171
C12	H28	1.089985
C12	C13	1.512149
C13	H31	1.089757
C13	H30	1.090389
C13	H32	1.088343

Total SCF energy

	Value	Units
Total Energy	-1604.67295153	Eh
Nuclear Repulsion	1298.31084480	Eh
Electronic Energy	-2902.98379633	Eh
One Electron Energy	-4790.31539032	Eh
Two Electron Energy	1887.33159399	Eh
Potential Energy	-3205.02860199	Eh
Kinetic Energy	1600.35565046	Eh
Virial Ratio	2.00269771
Dispersion correction	-0.014308240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44559	3.34861	-0.09698
y	2.31430	-2.44378	-0.12948
z	-8.47024	8.39506	-0.07517
μ [Debye]			0.45342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67295153	Eh
Final Single Point Energy	-1604.68725977
Nuclear Repulsion	1298.3108448	Eh
Dispersion correction	-0.014308240	Eh

Report data

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