Prothiofos_CONF502_gas

Title:	Prothiofos_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394332
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_CONF502_gas
Cl	-1.063453	1.533490	-2.321324
Cl	-5.076643	-1.254710	-0.108363
S	1.461661	-0.700273	-0.944300
S	1.801851	0.094340	2.355209
P	1.449684	0.721529	0.573757
O	0.046836	1.536361	0.383961
O	2.393623	1.859325	-0.014025
C	0.939715	-2.235962	-0.093731
C	1.932353	-3.364217	-0.328205
C	3.302895	-3.110240	0.278062
C	-1.132974	0.861429	0.286405
C	3.734840	2.052705	0.457916
C	-1.774031	0.792943	-0.947405
C	-1.719747	0.270686	1.395300
C	4.680280	0.963087	0.006445
C	-2.992080	0.144432	-1.069444
C	-2.934619	-0.384552	1.281628
C	-3.560732	-0.445186	0.047351
H	-0.048533	-2.487658	-0.477216
H	0.846434	-2.022956	0.972078
H	1.494679	-4.265222	0.111149
H	2.023388	-3.566372	-1.398228
H	3.229350	-2.887153	1.342918
H	3.946621	-3.981332	0.159502
H	3.798197	-2.265965	-0.201314
H	4.028974	3.018707	0.050275
H	3.727919	2.131399	1.547153
H	-1.222364	0.335628	2.353654
H	4.442385	0.007476	0.473208
H	4.659627	0.836455	-1.075299
H	5.697174	1.227868	0.297302
H	-3.486608	0.100706	-2.029168
H	-3.389802	-0.840076	2.149462

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	1.714930
Cl2	C18	1.725561
S3	C8	1.831457
S3	P5	2.079943
S4	P5	1.921187
P5	O6	1.633388
P5	O7	1.590939
O6	C11	1.362719
O7	C12	1.434917
C8	H19	1.089516
C8	H20	1.090881
C8	C9	1.520943
C9	H22	1.092750
C9	H21	1.093801
C9	C10	1.520016
C10	H24	1.089606
C10	H23	1.090456
C10	H25	1.089920
C11	C13	1.392096
C11	C14	1.386697
C12	H26	1.088965
C12	H27	1.092098
C12	C15	1.511605
C13	C16	1.385317
C14	H28	1.081688
C14	C17	1.384981
C15	H30	1.089327
C15	H31	1.090312
C15	H29	1.089795
C16	C18	1.385007
C16	H32	1.080528
C17	C18	1.385328
C17	H33	1.080662

Total SCF energy

	Value	Units
Total Energy	-2636.99021550	Eh
Nuclear Repulsion	2160.82569818	Eh
Electronic Energy	-4797.81591368	Eh
One Electron Energy	-7933.22181074	Eh
Two Electron Energy	3135.40589705	Eh
Potential Energy	-5268.05090590	Eh
Kinetic Energy	2631.06069040	Eh
Virial Ratio	2.00225366
Dispersion correction	-0.018956817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.59611	-33.98466	0.61145
y	-14.66850	14.13301	-0.53550
z	6.63695	-6.73424	-0.09729
μ [Debye]			2.08069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9902155	Eh
Final Single Point Energy	-2637.00917232
Nuclear Repulsion	2160.82569818	Eh
Dispersion correction	-0.018956817	Eh

Report data

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