Prothiofos_CONF471_gas

Title:	Prothiofos_CONF471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394342
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_CONF471_gas
Cl	-1.331945	2.759236	0.221929
Cl	-5.234700	-0.912486	0.051710
S	2.081620	-1.543842	-1.019728
S	1.233948	0.423069	1.667891
P	1.540581	0.296037	-0.218266
O	0.261917	0.700207	-1.164694
O	2.631999	1.260289	-0.861173
C	2.669252	-2.493306	0.431626
C	1.770819	-3.678872	0.747026
C	0.395857	-3.296643	1.268359
C	-1.007575	0.308077	-0.861154
C	2.658727	2.661386	-0.525651
C	-1.868719	1.186074	-0.211410
C	-1.469990	-0.942499	-1.239733
C	3.800236	2.950893	0.418836
C	-3.173763	0.813497	0.066472
C	-2.770459	-1.327164	-0.963486
C	-3.612502	-0.446123	-0.305012
H	2.737707	-1.813492	1.282006
H	3.678000	-2.819036	0.179230
H	1.678496	-4.315768	-0.136297
H	2.293121	-4.280583	1.496877
H	0.467101	-2.698670	2.176247
H	-0.162906	-2.709252	0.540309
H	-0.191141	-4.186381	1.495244
H	2.779260	3.189240	-1.471307
H	1.707545	2.975935	-0.090640
H	-0.802129	-1.615988	-1.759809
H	3.858384	4.023500	0.606319
H	3.652452	2.448178	1.373504
H	4.752932	2.630907	-0.001852
H	-3.836171	1.501511	0.571801
H	-3.123222	-2.304628	-1.259966

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	1.717774
Cl2	C18	1.725187
S3	C8	1.831180
S3	P5	2.078514
S4	P5	1.915137
P5	O7	1.591950
P5	O6	1.641359
O6	C11	1.362906
O7	C12	1.440959
C8	H19	1.090862
C8	C9	1.520600
C8	H20	1.089668
C9	H22	1.094135
C9	H21	1.092895
C9	C10	1.519344
C10	H24	1.089633
C10	H23	1.089453
C10	H25	1.089806
C11	C13	1.390904
C11	C14	1.386034
C12	H26	1.089690
C12	H27	1.092210
C12	C15	1.509607
C13	C16	1.385342
C14	H28	1.081714
C14	C17	1.384016
C15	H31	1.089495
C15	H29	1.090420
C15	H30	1.089015
C16	H32	1.080511
C16	C18	1.384606
C17	H33	1.080638
C17	C18	1.385228

Total SCF energy

	Value	Units
Total Energy	-2636.99067013	Eh
Nuclear Repulsion	2155.13181327	Eh
Electronic Energy	-4792.12248340	Eh
One Electron Energy	-7922.01252173	Eh
Two Electron Energy	3129.89003833	Eh
Potential Energy	-5268.04555012	Eh
Kinetic Energy	2631.05487999	Eh
Virial Ratio	2.00225605
Dispersion correction	-0.018868479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00781	-26.36295	0.64486
y	-12.30641	11.92174	-0.38466
z	5.00963	-5.24947	-0.23984
μ [Debye]			2.00356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99067013	Eh
Final Single Point Energy	-2637.00953861
Nuclear Repulsion	2155.13181327	Eh
Dispersion correction	-0.018868479	Eh

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