Ethoprophos_CONF1051_gas

Title:	Ethoprophos_CONF1051_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384043
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_CONF1051_gas
S	2.040534	-0.690448	0.485687
S	-0.764465	0.957360	0.805704
P	0.117264	-0.557476	-0.301060
O	-0.608049	-1.857418	0.297261
O	0.058988	-0.400946	-1.770850
C	2.951410	0.292066	-0.763376
C	-2.385605	1.036895	-0.042763
C	2.700039	1.788984	-0.696869
C	-3.105001	2.313014	0.367201
C	3.077365	2.423834	0.631365
C	-4.470846	2.415397	-0.297524
C	-0.380080	-3.143538	-0.297934
C	-1.689885	-3.893119	-0.349082
H	2.708002	-0.108245	-1.745881
H	3.999701	0.063701	-0.560454
H	-2.967702	0.156977	0.232730
H	-2.215857	1.015872	-1.119440
H	3.281650	2.245161	-1.503347
H	1.653278	1.993406	-0.929749
H	-3.219828	2.339369	1.453458
H	-2.492211	3.175699	0.097048
H	4.126618	2.245383	0.873879
H	2.475118	2.027051	1.448332
H	2.924092	3.502120	0.603377
H	-5.113566	1.578901	-0.020044
H	-4.384601	2.420420	-1.384787
H	-4.979232	3.333042	-0.002845
H	0.353025	-3.673658	0.313381
H	0.036197	-3.037048	-1.302151
H	-2.407271	-3.385185	-0.992605
H	-1.527175	-4.893786	-0.749681
H	-2.127254	-3.995993	0.643501

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	1.831717
S1	P3	2.082215
S2	C7	1.831479
S2	P3	2.072945
P3	O5	1.479250
P3	O4	1.604343
O4	C12	1.435386
C6	C8	1.519333
C6	H15	1.091898
C6	H14	1.088491
C7	C9	1.521210
C7	H16	1.090408
C7	H17	1.090179
C8	H18	1.093972
C8	H19	1.091664
C8	C10	1.519742
C9	H21	1.092117
C9	H20	1.092627
C9	C11	1.522457
C10	H24	1.089485
C10	H22	1.091600
C10	H23	1.089758
C11	H27	1.089663
C11	H26	1.090690
C11	H25	1.090784
C12	H28	1.091868
C12	H29	1.092281
C12	C13	1.509992
C13	H31	1.090086
C13	H30	1.089386
C13	H32	1.089539

Total SCF energy

	Value	Units
Total Energy	-1604.67250068	Eh
Nuclear Repulsion	1271.35629206	Eh
Electronic Energy	-2876.02879275	Eh
One Electron Energy	-4736.37641623	Eh
Two Electron Energy	1860.34762349	Eh
Potential Energy	-3205.02868896	Eh
Kinetic Energy	1600.35618827	Eh
Virial Ratio	2.00269709
Dispersion correction	-0.012708113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44908	8.19077	-0.25830
y	6.95357	-7.08221	-0.12863
z	-3.20066	3.28960	0.08895
μ [Debye]			0.76751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67250068	Eh
Final Single Point Energy	-1604.6852088
Nuclear Repulsion	1271.35629206	Eh
Dispersion correction	-0.012708113	Eh

Report data

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