Prothiofos_CONF193_gas

Title:	Prothiofos_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394424
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_CONF193_gas
Cl	-0.996259	0.672844	-2.650861
Cl	-5.379088	0.006766	0.374913
S	1.229145	-1.421018	-0.987196
S	1.592961	-0.282052	2.227991
P	1.526509	0.135390	0.352116
O	0.340145	1.166487	-0.105855
O	2.771913	0.935869	-0.239327
C	1.689663	-2.900729	-0.018183
C	3.113335	-3.374911	-0.255370
C	4.182725	-2.397523	0.203001
C	-0.983257	0.866702	0.034950
C	3.541678	1.846873	0.560499
C	-1.742349	0.623827	-1.105298
C	-1.594584	0.849273	1.279054
C	2.789748	3.114477	0.896871
C	-3.098835	0.361257	-1.004942
C	-2.948595	0.583701	1.390486
C	-3.690333	0.337436	0.246903
H	0.970340	-3.657442	-0.333336
H	1.500174	-2.689354	1.035524
H	3.224679	-4.321128	0.282683
H	3.248923	-3.608910	-1.313671
H	4.161922	-1.480685	-0.385992
H	4.050917	-2.125279	1.250514
H	5.175005	-2.833720	0.091308
H	3.871427	1.338244	1.469249
H	4.420215	2.064251	-0.045165
H	-1.005224	1.047403	2.163051
H	1.957913	2.922493	1.573774
H	3.465021	3.810124	1.395793
H	2.404418	3.600552	0.001726
H	-3.681445	0.174911	-1.895657
H	-3.421110	0.569224	2.362137

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	1.716921
Cl2	C18	1.725579
S3	P5	2.074750
S3	C8	1.827733
S4	P5	1.922909
P5	O6	1.637180
P5	O7	1.594240
O6	C11	1.364218
O7	C12	1.436032
C8	C9	1.519193
C8	H19	1.090579
C8	H20	1.091276
C9	H22	1.092310
C9	H21	1.094178
C9	C10	1.519535
C10	H25	1.089662
C10	H24	1.090309
C10	H23	1.089925
C11	C14	1.386297
C11	C13	1.391177
C12	C15	1.511742
C12	H27	1.088995
C12	H26	1.092366
C13	C16	1.385305
C14	H28	1.080764
C14	C17	1.384302
C15	H30	1.090340
C15	H29	1.089498
C15	H31	1.089051
C16	C18	1.384757
C16	H32	1.080524
C17	H33	1.080549
C17	C18	1.385137

Total SCF energy

	Value	Units
Total Energy	-2636.99181726	Eh
Nuclear Repulsion	2149.68953678	Eh
Electronic Energy	-4786.68135403	Eh
One Electron Energy	-7911.16738278	Eh
Two Electron Energy	3124.48602874	Eh
Potential Energy	-5268.05211243	Eh
Kinetic Energy	2631.06029518	Eh
Virial Ratio	2.00225442
Dispersion correction	-0.018042077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.40539	-34.67592	0.72947
y	-5.85204	5.75836	-0.09368
z	9.90992	-9.76439	0.14552
μ [Debye]			1.90564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99181726	Eh
Final Single Point Energy	-2637.00985934
Nuclear Repulsion	2149.68953678	Eh
Dispersion correction	-0.018042077	Eh

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