Prothiofos_CONF417_gas

Title:	Prothiofos_CONF417_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394360
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_CONF417_gas
Cl	-1.455630	2.880048	0.410744
Cl	-5.417414	-0.730679	0.193633
S	1.839610	-1.486299	-0.942589
S	1.110467	0.458831	1.758520
P	1.343197	0.383143	-0.138479
O	0.078497	0.858869	-1.053124
O	2.385052	1.376392	-0.819985
C	1.639985	-2.610325	0.488233
C	2.899496	-2.763788	1.322131
C	4.080290	-3.337365	0.555045
C	-1.189872	0.462538	-0.745747
C	3.601833	1.766600	-0.174156
C	-2.029291	1.333718	-0.058832
C	-1.669397	-0.773975	-1.148356
C	4.675490	0.703554	-0.251004
C	-3.335394	0.969794	0.225129
C	-2.971081	-1.149935	-0.862771
C	-3.793651	-0.275151	-0.172082
H	1.346032	-3.562344	0.041942
H	0.805634	-2.254561	1.091372
H	3.153467	-1.797680	1.762454
H	2.652218	-3.420077	2.161634
H	3.847862	-4.320619	0.142342
H	4.371893	-2.691981	-0.274339
H	4.947902	-3.451156	1.204301
H	3.914498	2.668791	-0.698230
H	3.393108	2.035419	0.864202
H	-1.017135	-1.439684	-1.697298
H	5.612007	1.114364	0.126889
H	4.430236	-0.169993	0.352175
H	4.839229	0.374794	-1.276659
H	-3.982729	1.652849	0.756046
H	-3.341086	-2.114767	-1.178867

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	1.714854
Cl2	C18	1.725648
S3	C8	1.830447
S3	P5	2.094715
S4	P5	1.912720
P5	O6	1.631673
P5	O7	1.592625
O6	C11	1.363935
O7	C12	1.431752
C8	C9	1.518323
C8	H20	1.089260
C8	H19	1.091753
C9	H21	1.091673
C9	H22	1.093904
C9	C10	1.520423
C10	H25	1.089602
C10	H24	1.090610
C10	H23	1.091391
C11	C13	1.391198
C11	C14	1.386002
C12	C15	1.512849
C12	H27	1.092711
C12	H26	1.089202
C13	C16	1.385272
C14	H28	1.081643
C14	C17	1.384661
C15	H30	1.089522
C15	H29	1.090244
C15	H31	1.089432
C16	H32	1.080500
C16	C18	1.384797
C17	C18	1.385251
C17	H33	1.080611

Total SCF energy

	Value	Units
Total Energy	-2636.98974861	Eh
Nuclear Repulsion	2136.54451119	Eh
Electronic Energy	-4773.53425980	Eh
One Electron Energy	-7884.79198394	Eh
Two Electron Energy	3111.25772414	Eh
Potential Energy	-5268.04896299	Eh
Kinetic Energy	2631.05921438	Eh
Virial Ratio	2.00225405
Dispersion correction	-0.018358703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.08697	-40.05285	1.03412
y	-19.62505	18.80455	-0.82050
z	2.22250	-2.38037	-0.15787
μ [Debye]			3.37929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.98974861	Eh
Final Single Point Energy	-2637.00810731
Nuclear Repulsion	2136.54451119	Eh
Dispersion correction	-0.018358703	Eh

Report data

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