Ethoprophos_CONF1152_gas

Title:	Ethoprophos_CONF1152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384036
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_CONF1152_gas
S	1.162063	0.389812	1.311950
S	-1.935863	-0.183251	0.500727
P	0.009511	-0.672492	-0.046356
O	0.127354	-2.182987	0.482083
O	0.339579	-0.453207	-1.472589
C	2.790234	0.302492	0.474248
C	-2.075738	1.408787	-0.392298
C	3.000585	1.401197	-0.552219
C	-3.442806	2.017658	-0.122398
C	4.378139	1.301257	-1.193879
C	-3.608166	3.341864	-0.855670
C	-0.349706	-3.257689	-0.344430
C	0.740098	-3.784885	-1.249572
H	2.909792	-0.686925	0.030799
H	3.519037	0.374213	1.283896
H	-1.927146	1.225129	-1.455802
H	-1.282343	2.073524	-0.046006
H	2.226168	1.328857	-1.315690
H	2.881254	2.373347	-0.068560
H	-4.223235	1.320259	-0.436208
H	-3.572856	2.168108	0.951911
H	5.175754	1.379618	-0.453017
H	4.528460	2.096976	-1.923013
H	4.503594	0.351419	-1.715946
H	-2.862232	4.070230	-0.535273
H	-4.591332	3.772124	-0.667298
H	-3.504415	3.214753	-1.934024
H	-1.219215	-2.940110	-0.927394
H	-0.688284	-4.026596	0.349984
H	1.612557	-4.094782	-0.674573
H	0.374613	-4.655442	-1.795659
H	1.046296	-3.033272	-1.974880

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	1.833115
S1	P3	2.074093
S2	C7	1.830749
S2	P3	2.079215
P3	O5	1.480261
P3	O4	1.604596
O4	C12	1.437252
C6	H15	1.091709
C6	H14	1.090819
C6	C8	1.518234
C7	C9	1.520672
C7	H17	1.091453
C7	H16	1.089427
C8	H19	1.092356
C8	C10	1.522948
C8	H18	1.089882
C9	H21	1.092560
C9	C11	1.522680
C9	H20	1.092663
C10	H23	1.089680
C10	H22	1.091424
C10	H24	1.091094
C11	H25	1.090683
C11	H27	1.090765
C11	H26	1.089598
C12	H28	1.093960
C12	H29	1.089983
C12	C13	1.511585
C13	H30	1.089883
C13	H32	1.088463
C13	H31	1.090715

Total SCF energy

	Value	Units
Total Energy	-1604.67278597	Eh
Nuclear Repulsion	1261.79049837	Eh
Electronic Energy	-2866.46328434	Eh
One Electron Energy	-4717.21805562	Eh
Two Electron Energy	1850.75477129	Eh
Potential Energy	-3205.01506079	Eh
Kinetic Energy	1600.34227482	Eh
Virial Ratio	2.00270599
Dispersion correction	-0.012362474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26749	-4.28341	-0.01592
y	7.67856	-7.63680	0.04176
z	-10.87316	10.82938	-0.04379
μ [Debye]			0.15903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67278597	Eh
Final Single Point Energy	-1604.68514844
Nuclear Repulsion	1261.79049837	Eh
Dispersion correction	-0.012362474	Eh

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