Prothiofos_CONF290_gas

Title:	Prothiofos_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394395
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_CONF290_gas
Cl	-0.655436	1.581195	-2.399236
Cl	-5.023852	1.588667	0.711861
S	3.057231	-0.979040	-0.979227
S	1.520291	-0.715365	2.060749
P	1.555723	-0.196540	0.209482
O	0.226922	-0.615729	-0.654713
O	1.674052	1.362684	-0.104844
C	3.362450	-2.565529	-0.127588
C	2.281224	-3.609110	-0.342847
C	2.636585	-4.920805	0.343890
C	-0.992494	-0.100869	-0.318167
C	1.749113	2.379207	0.905944
C	-1.530421	0.938830	-1.069567
C	-1.713538	-0.619693	0.746380
C	0.373654	2.869628	1.290632
C	-2.777171	1.456817	-0.757776
C	-2.957564	-0.106080	1.068762
C	-3.477131	0.934740	0.316613
H	3.514710	-2.357344	0.932375
H	4.317313	-2.900435	-0.538160
H	1.333837	-3.237935	0.051820
H	2.133844	-3.766051	-1.412866
H	3.570704	-5.335270	-0.037872
H	2.748449	-4.786251	1.420403
H	1.858278	-5.666364	0.185206
H	2.284809	1.999363	1.778073
H	2.343353	3.177289	0.462846
H	-1.292887	-1.431896	1.322093
H	-0.213008	2.079510	1.759360
H	0.465742	3.685960	2.007590
H	-0.171765	3.242100	0.424419
H	-3.190225	2.262315	-1.347639
H	-3.515169	-0.512398	1.900345

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	1.716465
Cl2	C18	1.725163
S3	P5	2.068783
S3	C8	1.826306
S4	P5	1.922921
P5	O7	1.594987
P5	O6	1.639593
O6	C11	1.365767
O7	C12	1.435495
C8	H19	1.090892
C8	H20	1.092014
C8	C9	1.518041
C9	H21	1.091364
C9	H22	1.091463
C9	C10	1.522640
C10	H23	1.090918
C10	H24	1.090641
C10	H25	1.089404
C11	C14	1.386486
C11	C13	1.391022
C12	H27	1.089216
C12	H26	1.091724
C12	C15	1.510094
C13	C16	1.385608
C14	C17	1.383954
C14	H28	1.080771
C15	H30	1.090370
C15	H29	1.090030
C15	H31	1.089285
C16	H32	1.080453
C16	C18	1.384493
C17	H33	1.080531
C17	C18	1.385274

Total SCF energy

	Value	Units
Total Energy	-2636.99173421	Eh
Nuclear Repulsion	2151.96303192	Eh
Electronic Energy	-4788.95476613	Eh
One Electron Energy	-7915.55163996	Eh
Two Electron Energy	3126.59687383	Eh
Potential Energy	-5268.05617334	Eh
Kinetic Energy	2631.06443913	Eh
Virial Ratio	2.00225281
Dispersion correction	-0.019130545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20189	-20.88436	0.31753
y	-17.03540	16.90010	-0.13530
z	10.30552	-10.10642	0.19909
μ [Debye]			1.01280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99173421	Eh
Final Single Point Energy	-2637.01086476
Nuclear Repulsion	2151.96303192	Eh
Dispersion correction	-0.019130545	Eh

Report data

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