Ethoprophos_CONF999_gas

Title:	Ethoprophos_CONF999_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383965
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_CONF999_gas
S	1.691583	0.331538	0.686696
S	-1.498549	0.042092	1.118051
P	0.026256	-0.575564	-0.154842
O	0.185835	-2.119964	0.250455
O	-0.158920	-0.310428	-1.599153
C	2.879799	0.160007	-0.698939
C	-1.756896	1.738111	0.467596
C	4.122385	0.992039	-0.414333
C	-2.676724	1.800217	-0.740064
C	3.867056	2.491334	-0.375492
C	-4.086320	1.303348	-0.463241
C	-0.431354	-3.149780	-0.536260
C	-1.925300	-3.240456	-0.316842
H	2.391011	0.485535	-1.616753
H	3.140498	-0.893037	-0.800648
H	-0.780945	2.176644	0.254872
H	-2.176284	2.290473	1.310547
H	4.582613	0.661152	0.519895
H	4.844964	0.765192	-1.203008
H	-2.714579	2.845178	-1.063220
H	-2.228730	1.240515	-1.561289
H	3.419683	2.837410	-1.308463
H	4.797928	3.039212	-0.230670
H	3.192355	2.768307	0.434515
H	-4.709847	1.389057	-1.353106
H	-4.565198	1.878757	0.331515
H	-4.086512	0.255517	-0.160747
H	0.059002	-4.070402	-0.220907
H	-0.205236	-2.993812	-1.592850
H	-2.444821	-2.360049	-0.693670
H	-2.315820	-4.109195	-0.848147
H	-2.166636	-3.354790	0.739547

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	2.074689
S1	C6	1.833375
S2	C7	1.834752
S2	P3	2.080093
P3	O4	1.604650
P3	O5	1.480075
O4	C12	1.435397
C6	H14	1.089617
C6	H15	1.089592
C6	C8	1.522267
C7	H16	1.090891
C7	H17	1.091584
C7	C9	1.519336
C8	C10	1.521377
C8	H19	1.093430
C8	H18	1.092739
C9	C11	1.520023
C9	H20	1.094443
C9	H21	1.090126
C10	H24	1.089976
C10	H23	1.089801
C10	H22	1.091030
C11	H25	1.089950
C11	H26	1.091814
C11	H27	1.090620
C12	H29	1.091713
C12	C13	1.512693
C12	H28	1.089698
C13	H32	1.089621
C13	H30	1.089504
C13	H31	1.090641

Total SCF energy

	Value	Units
Total Energy	-1604.67104276	Eh
Nuclear Repulsion	1281.71022881	Eh
Electronic Energy	-2886.38127157	Eh
One Electron Energy	-4757.13944407	Eh
Two Electron Energy	1870.75817250	Eh
Potential Energy	-3205.02209926	Eh
Kinetic Energy	1600.35105650	Eh
Virial Ratio	2.00269940
Dispersion correction	-0.013057551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24764	2.42103	0.17339
y	6.04330	-6.08559	-0.04229
z	-7.41680	7.34196	-0.07484
μ [Debye]			0.49190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67104276	Eh
Final Single Point Energy	-1604.68410031
Nuclear Repulsion	1281.71022881	Eh
Dispersion correction	-0.013057551	Eh

Report data

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