Prothiofos_CONF86_gas

Title:	Prothiofos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394288
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_CONF86_gas
Cl	-1.547570	-2.220580	-0.826599
Cl	-5.193374	1.468916	0.549581
S	3.063008	-0.917291	-0.690151
S	1.351678	0.251434	2.019295
P	1.622858	0.326710	0.125373
O	0.315835	0.004588	-0.792424
O	2.035029	1.740898	-0.511129
C	3.090275	-2.289612	0.516826
C	1.903531	-3.232471	0.434502
C	1.728116	-3.894679	-0.921429
C	-0.947007	0.379655	-0.445984
C	3.110510	2.501156	0.061781
C	-1.941364	-0.592283	-0.440942
C	-1.278655	1.690506	-0.140239
C	2.570390	3.654889	0.873048
C	-3.252199	-0.259466	-0.142216
C	-2.583214	2.032223	0.168777
C	-3.563091	1.053418	0.167504
H	3.187313	-1.854716	1.511599
H	4.022434	-2.810504	0.287495
H	2.053941	-3.996103	1.203392
H	0.994186	-2.699535	0.717801
H	1.509949	-3.161677	-1.697447
H	2.625274	-4.440939	-1.218204
H	0.902845	-4.605816	-0.899446
H	3.750245	1.862206	0.676628
H	3.709766	2.851823	-0.778593
H	-0.515527	2.456086	-0.158329
H	3.396729	4.255586	1.253261
H	1.938480	4.303154	0.266545
H	1.993673	3.295494	1.723970
H	-4.017053	-1.022694	-0.144597
H	-2.833034	3.055939	0.407560

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	1.719057
Cl2	C18	1.725237
S3	P5	2.070423
S3	C8	1.827786
S4	P5	1.914718
P5	O7	1.604664
P5	O6	1.629240
O6	C11	1.362155
O7	C12	1.436272
C8	C9	1.517933
C8	H19	1.090011
C8	H20	1.092173
C9	H21	1.094052
C9	C10	1.519157
C9	H22	1.091415
C10	H24	1.091498
C10	H25	1.089620
C10	H23	1.089538
C11	C14	1.386290
C11	C13	1.390480
C12	H26	1.093414
C12	H27	1.090093
C12	C15	1.510293
C13	C16	1.385024
C14	H28	1.081113
C14	C17	1.383523
C15	H29	1.090062
C15	H31	1.088961
C15	H30	1.089681
C16	H32	1.080520
C16	C18	1.384285
C17	C18	1.384998
C17	H33	1.080473

Total SCF energy

	Value	Units
Total Energy	-2636.99309909	Eh
Nuclear Repulsion	2141.88422700	Eh
Electronic Energy	-4778.87732609	Eh
One Electron Energy	-7895.39045431	Eh
Two Electron Energy	3116.51312822	Eh
Potential Energy	-5268.04754371	Eh
Kinetic Energy	2631.05444462	Eh
Virial Ratio	2.00225714
Dispersion correction	-0.018810151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.83869	-27.88946	0.94923
y	-1.59584	1.92996	0.33412
z	2.53501	-2.62320	-0.08819
μ [Debye]			2.56765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99309909	Eh
Final Single Point Energy	-2637.01190925
Nuclear Repulsion	2141.884227	Eh
Dispersion correction	-0.018810151	Eh

Report data

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