Ethoprophos_CONF913_gas

Title:	Ethoprophos_CONF913_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383970
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_CONF913_gas
S	1.799111	0.109167	1.015627
S	-1.431633	-0.032786	1.293742
P	0.113462	-0.606748	0.026049
O	0.113638	-2.188718	0.297173
O	0.027144	-0.212775	-1.399610
C	3.001393	0.246520	-0.364566
C	-1.420218	1.779329	1.031239
C	3.352667	1.689742	-0.689847
C	-2.077430	2.236400	-0.260293
C	2.196713	2.499903	-1.252399
C	-3.546763	1.861490	-0.362624
C	-0.433100	-3.090192	-0.678040
C	-1.940551	-3.011517	-0.777407
H	2.592558	-0.257770	-1.239626
H	3.883890	-0.307240	-0.044583
H	-0.388020	2.124677	1.105969
H	-1.950065	2.174950	1.900097
H	3.758061	2.177892	0.199858
H	4.169978	1.663493	-1.417133
H	-1.972480	3.324736	-0.305149
H	-1.524602	1.838288	-1.111477
H	2.528739	3.498958	-1.534009
H	1.397218	2.612081	-0.520673
H	1.766180	2.022846	-2.132069
H	-3.983732	2.250351	-1.281960
H	-4.121538	2.265526	0.473065
H	-3.680244	0.779652	-0.365510
H	-0.120231	-4.078957	-0.344790
H	0.024019	-2.903954	-1.651669
H	-2.268033	-2.052215	-1.176873
H	-2.298467	-3.789848	-1.452325
H	-2.413836	-3.162730	0.192147

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	C6	1.835560
S1	P3	2.081637
S2	C7	1.831065
S2	P3	2.079374
P3	O4	1.605035
P3	O5	1.481610
O4	C12	1.436182
C6	C8	1.520556
C6	H15	1.089881
C6	H14	1.089580
C7	C9	1.519505
C7	H17	1.091864
C7	H16	1.091001
C8	C10	1.519558
C8	H18	1.092799
C8	H19	1.094363
C9	H21	1.090241
C9	C11	1.519858
C9	H20	1.094304
C10	H23	1.089587
C10	H22	1.089796
C10	H24	1.089386
C11	H25	1.089648
C11	H26	1.091782
C11	H27	1.090045
C12	H28	1.089311
C12	C13	1.512770
C12	H29	1.091602
C13	H30	1.089531
C13	H31	1.090604
C13	H32	1.089449

Total SCF energy

	Value	Units
Total Energy	-1604.67028455	Eh
Nuclear Repulsion	1306.86970962	Eh
Electronic Energy	-2911.53999416	Eh
One Electron Energy	-4807.47014155	Eh
Two Electron Energy	1895.93014739	Eh
Potential Energy	-3205.01918571	Eh
Kinetic Energy	1600.34890117	Eh
Virial Ratio	2.00270028
Dispersion correction	-0.014738103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60005	4.74249	0.14243
y	9.63145	-9.55725	0.07420
z	-10.57887	10.45899	-0.11988
μ [Debye]			0.50940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67028455	Eh
Final Single Point Energy	-1604.68502265
Nuclear Repulsion	1306.86970962	Eh
Dispersion correction	-0.014738103	Eh

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