Prothiofos_CONF531_gas

Title:	Prothiofos_CONF531_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394329
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF531_gas
Cl	-1.515344	-1.275848	1.854627
Cl	-5.000436	0.453842	-1.842114
S	1.163926	-1.042223	-0.710436
S	2.760658	0.416475	1.948701
P	1.494392	0.595306	0.532379
O	0.035482	1.068587	1.077494
O	1.747146	1.747207	-0.557666
C	1.600593	-2.444803	0.379731
C	3.030714	-2.911799	0.183119
C	3.331855	-4.135235	1.038532
C	-1.113962	0.924940	0.359413
C	3.019064	1.845815	-1.213141
C	-1.961708	-0.139533	0.646498
C	-1.474361	1.839635	-0.616321
C	3.067165	3.151843	-1.967553
C	-3.161524	-0.287397	-0.027267
C	-2.671700	1.701717	-1.298036
C	-3.506250	0.636933	-0.999530
H	0.884066	-3.228295	0.128113
H	1.416315	-2.156518	1.414409
H	3.199796	-3.141603	-0.871428
H	3.707273	-2.095866	0.442635
H	3.201024	-3.918792	2.099515
H	2.676966	-4.971206	0.787102
H	4.359062	-4.469353	0.895812
H	3.816243	1.797748	-0.466470
H	3.141950	0.995393	-1.889864
H	-0.816330	2.669362	-0.833564
H	2.969207	4.001844	-1.293048
H	4.024977	3.238812	-2.480366
H	2.279434	3.210248	-2.718257
H	-3.814283	-1.117132	0.202835
H	-2.951154	2.418643	-2.056771

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.717565
Cl2	C18	1.725127
S3	C8	1.829309
S3	P5	2.082138
S4	P5	1.908240
P5	O6	1.627748
P5	O7	1.605914
O6	C11	1.362900
O7	C12	1.434276
C8	C9	1.517230
C8	H20	1.089782
C8	H19	1.091138
C9	H21	1.092460
C9	H22	1.091250
C9	C10	1.522896
C10	H25	1.089568
C10	H23	1.090710
C10	H24	1.091304
C11	C14	1.385139
C11	C13	1.390753
C12	H27	1.093742
C12	H26	1.093308
C12	C15	1.509026
C13	C16	1.383973
C14	H28	1.081039
C14	C17	1.384694
C15	H29	1.089520
C15	H30	1.089929
C15	H31	1.089719
C16	H32	1.080510
C16	C18	1.385106
C17	H33	1.080628
C17	C18	1.385404

Total SCF energy

	Value	Units
Total Energy	-2636.99281812	Eh
Nuclear Repulsion	2134.47583273	Eh
Electronic Energy	-4771.46865085	Eh
One Electron Energy	-7880.43956778	Eh
Two Electron Energy	3108.97091693	Eh
Potential Energy	-5268.04161753	Eh
Kinetic Energy	2631.04879942	Eh
Virial Ratio	2.00225918
Dispersion correction	-0.017626026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.68477	-33.31688	0.36789
y	-6.00981	5.89515	-0.11467
z	-7.23588	6.10301	-1.13288
μ [Debye]			3.04157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99281812	Eh
Final Single Point Energy	-2637.01044414
Nuclear Repulsion	2134.47583273	Eh
Dispersion correction	-0.017626026	Eh

Report data

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