Prothiofos_CONF285_gas

Title:	Prothiofos_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394397
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_CONF285_gas
Cl	-0.992628	2.768474	0.232033
Cl	-5.031484	-0.763070	0.295449
S	2.493759	-1.608589	-0.719060
S	1.394506	0.397833	1.806410
P	1.782212	0.232923	-0.060187
O	0.505904	0.572295	-1.041720
O	2.865977	1.165934	-0.758110
C	2.307989	-2.652778	0.769123
C	0.926429	-3.258401	0.937445
C	0.537612	-4.218101	-0.175440
C	-0.770471	0.248950	-0.704737
C	2.702435	2.582694	-0.952145
C	-1.594670	1.194238	-0.103710
C	-1.276929	-1.005993	-1.001979
C	2.973027	3.378917	0.303822
C	-2.910046	0.886328	0.201590
C	-2.588094	-1.327546	-0.696584
C	-3.394733	-0.377726	-0.091140
H	2.590741	-2.054421	1.634733
H	3.066409	-3.427744	0.639306
H	0.918331	-3.787886	1.894346
H	0.192319	-2.455748	1.034654
H	-0.464837	-4.615384	-0.018627
H	0.553278	-3.732342	-1.152181
H	1.222796	-5.065907	-0.225512
H	3.423032	2.833465	-1.729665
H	1.706647	2.795429	-1.344049
H	-0.635759	-1.729114	-1.488152
H	2.942144	4.441863	0.062287
H	2.230082	3.185622	1.074842
H	3.958128	3.155123	0.710937
H	-3.545109	1.627049	0.665854
H	-2.977538	-2.307840	-0.931265

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	1.718545
Cl2	C18	1.725368
S3	C8	1.827438
S3	P5	2.081245
S4	P5	1.913556
P5	O7	1.591274
P5	O6	1.645461
O6	C11	1.359133
O7	C12	1.439307
C8	H19	1.089615
C8	C9	1.517834
C8	H20	1.092074
C9	H21	1.093654
C9	H22	1.092071
C9	C10	1.520104
C10	H23	1.089646
C10	H24	1.090977
C10	H25	1.091219
C11	C13	1.390722
C11	C14	1.385545
C12	H26	1.089350
C12	H27	1.091072
C12	C15	1.511504
C13	C16	1.385002
C14	C17	1.384130
C14	H28	1.081835
C15	H29	1.090480
C15	H31	1.089151
C15	H30	1.088027
C16	C18	1.385079
C16	H32	1.080515
C17	H33	1.080610
C17	C18	1.385419

Total SCF energy

	Value	Units
Total Energy	-2636.99038433	Eh
Nuclear Repulsion	2170.30337348	Eh
Electronic Energy	-4807.29375781	Eh
One Electron Energy	-7952.22002810	Eh
Two Electron Energy	3144.92627029	Eh
Potential Energy	-5268.04619161	Eh
Kinetic Energy	2631.05580728	Eh
Virial Ratio	2.00225559
Dispersion correction	-0.019738976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71957	-20.45545	0.26412
y	-13.33179	12.98852	-0.34327
z	-0.10434	-0.30978	-0.41411
μ [Debye]			1.52313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99038433	Eh
Final Single Point Energy	-2637.01012331
Nuclear Repulsion	2170.30337348	Eh
Dispersion correction	-0.019738976	Eh

Report data

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