Prothiofos_CONF452_gas

Title:	Prothiofos_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394347
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_CONF452_gas
Cl	-1.133192	0.446106	-2.687563
Cl	-5.531645	-0.044689	0.347561
S	1.290598	-1.349755	-0.957215
S	1.380367	-0.121863	2.243496
P	1.392514	0.247456	0.356515
O	0.166864	1.189920	-0.181582
O	2.606481	1.121493	-0.192531
C	1.865303	-2.758511	0.055525
C	3.334454	-3.095265	-0.133104
C	4.290099	-2.014704	0.344105
C	-1.148490	0.866346	-0.026249
C	3.070805	2.275351	0.531828
C	-1.890744	0.509883	-1.147824
C	-1.772829	0.944832	1.209114
C	4.377375	1.970963	1.223030
C	-3.243112	0.229952	-1.036689
C	-3.122671	0.663605	1.331251
C	-3.847670	0.304504	0.206753
H	1.232741	-3.588146	-0.262154
H	1.626586	-2.546131	1.098889
H	3.519202	-4.020520	0.421141
H	3.525099	-3.326842	-1.183453
H	5.322458	-2.357198	0.276548
H	4.205446	-1.112276	-0.260821
H	4.094229	-1.739854	1.381148
H	3.184284	3.065253	-0.210451
H	2.323080	2.606336	1.256717
H	-1.196902	1.232089	2.077173
H	4.246645	1.204029	1.985010
H	5.131598	1.634221	0.512640
H	4.752342	2.871637	1.709854
H	-3.812921	-0.043355	-1.913120
H	-3.605327	0.725936	2.295989

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	1.717192
Cl2	C18	1.725553
S3	P5	2.070593
S3	C8	1.827709
S4	P5	1.922821
P5	O6	1.637072
P5	O7	1.593458
O6	C11	1.363446
O7	C12	1.439334
C8	H20	1.091192
C8	C9	1.519009
C8	H19	1.090573
C9	H22	1.092340
C9	H21	1.094265
C9	C10	1.519407
C10	H23	1.089785
C10	H25	1.090580
C10	H24	1.089715
C11	C14	1.386391
C11	C13	1.391380
C12	C15	1.509151
C12	H26	1.089863
C12	H27	1.092752
C13	C16	1.385500
C14	C17	1.384225
C14	H28	1.080618
C15	H29	1.088987
C15	H31	1.090326
C15	H30	1.089450
C16	C18	1.384629
C16	H32	1.080514
C17	H33	1.080538
C17	C18	1.385306

Total SCF energy

	Value	Units
Total Energy	-2636.99180552	Eh
Nuclear Repulsion	2138.29413159	Eh
Electronic Energy	-4775.28593711	Eh
One Electron Energy	-7888.37442805	Eh
Two Electron Energy	3113.08849094	Eh
Potential Energy	-5268.05295206	Eh
Kinetic Energy	2631.06114654	Eh
Virial Ratio	2.00225409
Dispersion correction	-0.018056284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.24018	-39.45191	0.78827
y	-5.89660	5.87396	-0.02264
z	11.29621	-11.14439	0.15182
μ [Debye]			2.04126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99180552	Eh
Final Single Point Energy	-2637.00986181
Nuclear Repulsion	2138.29413159	Eh
Dispersion correction	-0.018056284	Eh

Report data

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