Ethoprophos_CONF886_gas

Title:	Ethoprophos_CONF886_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383975
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF886_gas
S	1.663194	-0.275130	0.676706
S	-1.076715	1.484368	0.737331
P	-0.240388	-0.206168	-0.151281
O	-0.922612	-1.452571	0.596638
O	-0.311199	-0.207580	-1.629993
C	2.410378	1.131042	-0.227734
C	-2.159457	2.113172	-0.599142
C	3.875041	1.275758	0.157742
C	-3.603913	1.652630	-0.500653
C	4.746547	0.105445	-0.273231
C	-3.795311	0.156380	-0.685356
C	-1.097270	-2.702803	-0.089422
C	0.202718	-3.443410	-0.311505
H	1.851303	2.031562	0.028671
H	2.303446	0.950889	-1.297696
H	-1.713853	1.836811	-1.554541
H	-2.095018	3.198166	-0.508217
H	4.239675	2.193531	-0.311418
H	3.956585	1.433756	1.235874
H	-4.023922	1.967213	0.457470
H	-4.163406	2.191607	-1.271485
H	4.689730	-0.049540	-1.351599
H	4.445974	-0.825376	0.207875
H	5.790852	0.284420	-0.018663
H	-3.335070	-0.190047	-1.611672
H	-4.854885	-0.095867	-0.722046
H	-3.356041	-0.403009	0.140080
H	-1.610667	-2.533179	-1.038025
H	-1.763365	-3.277654	0.553345
H	-0.010934	-4.426356	-0.732892
H	0.852920	-2.918132	-1.010411
H	0.745080	-3.588343	0.622429

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.077003
S1	C6	1.831288
S2	P3	2.084943
S2	C7	1.831361
P3	O5	1.480407
P3	O4	1.605719
O4	C12	1.436755
C6	H15	1.090279
C6	C8	1.521438
C6	H14	1.090525
C7	H17	1.090702
C7	H16	1.089828
C7	C9	1.519293
C8	C10	1.521477
C8	H19	1.092695
C8	H18	1.093333
C9	C11	1.519708
C9	H20	1.092415
C9	H21	1.094400
C10	H24	1.089683
C10	H23	1.090062
C10	H22	1.090929
C11	H26	1.089804
C11	H25	1.090823
C11	H27	1.089596
C12	H29	1.089626
C12	H28	1.091877
C12	C13	1.512544
C13	H32	1.089676
C13	H31	1.089564
C13	H30	1.090595

Total SCF energy

	Value	Units
Total Energy	-1604.67076336	Eh
Nuclear Repulsion	1290.87644685	Eh
Electronic Energy	-2895.54721021	Eh
One Electron Energy	-4775.46617319	Eh
Two Electron Energy	1879.91896298	Eh
Potential Energy	-3205.01850187	Eh
Kinetic Energy	1600.34773851	Eh
Virial Ratio	2.00270130
Dispersion correction	-0.013810764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.97039	-1.96415	0.00623
y	-2.44916	2.55501	0.10584
z	-6.58579	6.54645	-0.03934
μ [Debye]			0.28746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67076336	Eh
Final Single Point Energy	-1604.68457412
Nuclear Repulsion	1290.87644685	Eh
Dispersion correction	-0.013810764	Eh

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