Prothiofos_CONF278_gas

Title:	Prothiofos_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394401
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_CONF278_gas
Cl	-0.844585	1.443544	-2.469961
Cl	-5.380633	1.993053	0.347695
S	2.407667	-1.445687	-1.063945
S	0.903426	-1.392300	2.007841
P	0.999020	-0.657499	0.235422
O	-0.342286	-0.807399	-0.675901
O	1.226293	0.920338	0.130456
C	2.775313	-3.066962	-0.291308
C	3.958706	-3.026239	0.657885
C	5.263280	-2.614623	-0.005024
C	-1.493626	-0.132838	-0.384644
C	1.932471	1.666216	1.130231
C	-1.864238	0.944595	-1.182258
C	-2.323963	-0.540975	0.646344
C	3.427246	1.445000	1.073764
C	-3.063202	1.601536	-0.958794
C	-3.521357	0.113421	0.881485
C	-3.883283	1.179529	0.074552
H	2.967199	-3.730505	-1.136451
H	1.877528	-3.425569	0.210229
H	3.722387	-2.363288	1.492120
H	4.063602	-4.027622	1.086094
H	5.523051	-3.284643	-0.826430
H	5.206122	-1.602523	-0.407557
H	6.086069	-2.637151	0.709037
H	1.684132	2.706524	0.924689
H	1.539467	1.412128	2.117227
H	-2.031393	-1.381374	1.260454
H	3.917217	2.118782	1.777256
H	3.694604	0.425940	1.352389
H	3.824916	1.645691	0.079796
H	-3.349368	2.432577	-1.587290
H	-4.168145	-0.209158	1.684663

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	1.716631
Cl2	C18	1.725829
S3	C8	1.833211
S3	P5	2.072168
S4	P5	1.921078
P5	O7	1.597573
P5	O6	1.628521
O6	C11	1.365814
O7	C12	1.433378
C8	H20	1.089108
C8	H19	1.091502
C8	C9	1.517579
C9	H21	1.091466
C9	H22	1.094136
C9	C10	1.520128
C10	H23	1.091382
C10	H25	1.089666
C10	H24	1.090709
C11	C14	1.385270
C11	C13	1.390828
C12	H26	1.089110
C12	C15	1.512110
C12	H27	1.092325
C13	C16	1.385288
C14	C17	1.384658
C14	H28	1.081202
C15	H30	1.089769
C15	H29	1.090392
C15	H31	1.089216
C16	C18	1.385073
C16	H32	1.080522
C17	H33	1.080503
C17	C18	1.385178

Total SCF energy

	Value	Units
Total Energy	-2636.99129934	Eh
Nuclear Repulsion	2119.67899392	Eh
Electronic Energy	-4756.67029326	Eh
One Electron Energy	-7851.09789316	Eh
Two Electron Energy	3094.42759989	Eh
Potential Energy	-5268.05083792	Eh
Kinetic Energy	2631.05953858	Eh
Virial Ratio	2.00225451
Dispersion correction	-0.017696251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.41123	-39.51673	0.89450
y	-14.24767	14.12482	-0.12285
z	11.34105	-11.06462	0.27643
μ [Debye]			2.40013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99129934	Eh
Final Single Point Energy	-2637.00899559
Nuclear Repulsion	2119.67899392	Eh
Dispersion correction	-0.017696251	Eh

Report data

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