Prothiofos_CONF78_gas

Title:	Prothiofos_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394290
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_CONF78_gas
Cl	-1.387849	-1.916003	1.222291
Cl	-5.220933	1.507903	-0.299654
S	3.102006	-0.945691	-0.695382
S	1.347280	0.745538	1.715137
P	1.525644	0.272482	-0.131574
O	0.256882	-0.518911	-0.793075
O	1.668803	1.482603	-1.176642
C	3.387379	-1.902580	0.835171
C	2.324473	-2.937689	1.156219
C	2.061865	-3.936462	0.042675
C	-1.009716	-0.020010	-0.662504
C	2.228077	2.747922	-0.796003
C	-1.888887	-0.592227	0.250684
C	-1.449210	1.018615	-1.469063
C	3.725093	2.689804	-0.594817
C	-3.188412	-0.123781	0.363889
C	-2.744362	1.494348	-1.364140
C	-3.604384	0.922788	-0.441051
H	3.512106	-1.194560	1.654674
H	4.354873	-2.375542	0.653111
H	2.658129	-3.462061	2.056570
H	1.400689	-2.428329	1.432354
H	2.974336	-4.457087	-0.253572
H	1.342150	-4.689006	0.362956
H	1.654212	-3.447608	-0.841625
H	1.970670	3.420190	-1.613792
H	1.729965	3.106060	0.107491
H	-0.773706	1.447040	-2.195536
H	3.990098	2.078493	0.267090
H	4.232735	2.289657	-1.471576
H	4.101561	3.697091	-0.414598
H	-3.863591	-0.573338	1.077816
H	-3.080484	2.302801	-1.997353

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	1.716812
Cl2	C18	1.724988
S3	C8	1.827476
S3	P5	2.070445
S4	P5	1.914664
P5	O6	1.635128
P5	O7	1.605321
O6	C11	1.367560
O7	C12	1.434819
C8	H19	1.090153
C8	C9	1.517989
C8	H20	1.092192
C9	H21	1.094040
C9	C10	1.518714
C9	H22	1.090447
C10	H25	1.089562
C10	H23	1.091520
C10	H24	1.089446
C11	C13	1.390786
C11	C14	1.386519
C12	C15	1.511592
C12	H26	1.089487
C12	H27	1.092099
C13	C16	1.386009
C14	C17	1.383745
C14	H28	1.080563
C15	H29	1.089409
C15	H31	1.090337
C15	H30	1.089277
C16	H32	1.080583
C16	C18	1.384293
C17	C18	1.385067
C17	H33	1.080524

Total SCF energy

	Value	Units
Total Energy	-2636.99229419	Eh
Nuclear Repulsion	2154.27882060	Eh
Electronic Energy	-4791.27111480	Eh
One Electron Energy	-7920.36512314	Eh
Two Electron Energy	3129.09400834	Eh
Potential Energy	-5268.05130308	Eh
Kinetic Energy	2631.05900888	Eh
Virial Ratio	2.00225509
Dispersion correction	-0.018819366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.65950	-30.87494	0.78456
y	-3.42323	3.73558	0.31235
z	-2.17520	1.72152	-0.45368
μ [Debye]			2.43657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99229419	Eh
Final Single Point Energy	-2637.01111356
Nuclear Repulsion	2154.2788206	Eh
Dispersion correction	-0.018819366	Eh

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