Prothiofos_CONF119_gas

Title:	Prothiofos_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394458
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_CONF119_gas
Cl	-0.869898	0.991372	-2.640177
Cl	-4.768151	-1.436183	0.134678
S	2.049824	-0.525470	-1.179402
S	1.881268	0.157064	2.133892
P	1.686950	0.839227	0.349869
O	0.262494	1.555011	0.005736
O	2.566162	2.093251	-0.087596
C	1.862768	-2.137070	-0.346278
C	0.420571	-2.571206	-0.158713
C	0.334226	-3.974291	0.425748
C	-0.903584	0.851075	0.052069
C	3.974221	2.117256	0.190922
C	-1.543605	0.513003	-1.136226
C	-1.480902	0.501807	1.263795
C	4.265766	2.993126	1.385801
C	-2.739437	-0.187713	-1.112944
C	-2.672283	-0.201830	1.296788
C	-3.287925	-0.550301	0.105647
H	2.398591	-2.098311	0.602750
H	2.397310	-2.828574	-1.001534
H	-0.084661	-1.869600	0.507369
H	-0.102917	-2.525671	-1.115851
H	0.824893	-4.028745	1.398266
H	-0.704317	-4.273109	0.563895
H	0.805083	-4.711849	-0.226098
H	4.354532	1.104505	0.349964
H	4.446532	2.505525	-0.710990
H	-0.989172	0.783955	2.184004
H	3.882246	4.001910	1.237129
H	3.822401	2.581447	2.291204
H	5.343774	3.060919	1.534773
H	-3.231682	-0.446642	-2.039405
H	-3.115866	-0.476079	2.243188

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	1.715980
Cl2	C18	1.725311
S3	P5	2.081525
S3	C8	1.823826
S4	P5	1.919855
P5	O7	1.592785
P5	O6	1.630904
O6	C11	1.362868
O7	C12	1.435541
C8	C9	1.517757
C8	H20	1.092371
C8	H19	1.090533
C9	C10	1.522399
C9	H22	1.091891
C9	H21	1.091410
C10	H24	1.089472
C10	H23	1.090647
C10	H25	1.091147
C11	C14	1.386926
C11	C13	1.391389
C12	H26	1.093433
C12	H27	1.089622
C12	C15	1.509928
C13	C16	1.386203
C14	C17	1.384046
C14	H28	1.080829
C15	H29	1.089420
C15	H31	1.090362
C15	H30	1.088948
C16	H32	1.080592
C16	C18	1.384656
C17	H33	1.080579
C17	C18	1.385375

Total SCF energy

	Value	Units
Total Energy	-2636.99272356	Eh
Nuclear Repulsion	2170.35865066	Eh
Electronic Energy	-4807.35137422	Eh
One Electron Energy	-7952.28665737	Eh
Two Electron Energy	3144.93528315	Eh
Potential Energy	-5268.05655667	Eh
Kinetic Energy	2631.06383311	Eh
Virial Ratio	2.00225342
Dispersion correction	-0.019293968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.11049	-23.48539	0.62510
y	-9.21460	8.82526	-0.38933
z	10.87810	-10.91034	-0.03225
μ [Debye]			1.87365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99272356	Eh
Final Single Point Energy	-2637.01201753
Nuclear Repulsion	2170.35865066	Eh
Dispersion correction	-0.019293968	Eh

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