Prothiofos_CONF70_gas

Title:	Prothiofos_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394298
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_CONF70_gas
Cl	-0.836385	1.441301	-2.426329
Cl	-5.350877	1.159200	0.459528
S	2.967615	-0.861145	-0.831781
S	1.341101	-0.634615	2.174405
P	1.384551	-0.158569	0.312694
O	0.119165	-0.647880	-0.592557
O	1.349406	1.404319	-0.016430
C	3.635374	-2.241210	0.165615
C	3.144948	-3.613553	-0.263512
C	1.655438	-3.840805	-0.067531
C	-1.146366	-0.209353	-0.316757
C	1.870641	2.395025	0.878094
C	-1.722544	0.769721	-1.118706
C	-1.877192	-0.764730	0.721002
C	3.381421	2.402147	0.927493
C	-3.022323	1.189792	-0.884457
C	-3.174425	-0.348760	0.965648
C	-3.735187	0.630771	0.162935
H	3.409473	-2.038833	1.213940
H	4.715729	-2.159545	0.041925
H	3.416247	-3.788937	-1.306895
H	3.708240	-4.344826	0.324144
H	1.064424	-3.196280	-0.717261
H	1.391053	-4.870950	-0.304586
H	1.354202	-3.645476	0.962040
H	1.487895	3.339186	0.493027
H	1.451138	2.238741	1.874358
H	-1.424458	-1.531086	1.334137
H	3.772954	1.491162	1.379250
H	3.814275	2.508526	-0.066349
H	3.716839	3.242920	1.535196
H	-3.467208	1.947160	-1.513743
H	-3.741948	-0.783500	1.775753

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	1.716443
Cl2	C18	1.725589
S3	P5	2.075940
S3	C8	1.829011
S4	P5	1.922102
P5	O7	1.597553
P5	O6	1.630983
O6	C11	1.367458
O7	C12	1.432954
C8	H20	1.090475
C8	H19	1.091317
C8	C9	1.519208
C9	H21	1.092250
C9	C10	1.519438
C9	H22	1.094257
C10	H24	1.089630
C10	H23	1.089431
C10	H25	1.090373
C11	C13	1.390572
C11	C14	1.385458
C12	C15	1.511604
C12	H26	1.089133
C12	H27	1.092222
C13	C16	1.385914
C14	C17	1.384087
C14	H28	1.080835
C15	H31	1.090279
C15	H29	1.089622
C15	H30	1.089220
C16	C18	1.384814
C16	H32	1.080523
C17	H33	1.080440
C17	C18	1.385021

Total SCF energy

	Value	Units
Total Energy	-2636.99123247	Eh
Nuclear Repulsion	2143.83051495	Eh
Electronic Energy	-4780.82174742	Eh
One Electron Energy	-7899.46051790	Eh
Two Electron Energy	3118.63877048	Eh
Potential Energy	-5268.05382014	Eh
Kinetic Energy	2631.06258767	Eh
Virial Ratio	2.00225333
Dispersion correction	-0.018304328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.16479	-29.34670	0.81809
y	-14.05221	13.97456	-0.07765
z	9.07331	-8.87059	0.20272
μ [Debye]			2.15139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99123247	Eh
Final Single Point Energy	-2637.0095368
Nuclear Repulsion	2143.83051495	Eh
Dispersion correction	-0.018304328	Eh

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