Ethoprophos_CONF835_gas

Title:	Ethoprophos_CONF835_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383983
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_CONF835_gas
S	1.347704	1.165690	0.600013
S	-1.692526	0.193753	1.241969
P	-0.059897	-0.247772	0.031363
O	0.456049	-1.600961	0.722377
O	-0.309220	-0.303174	-1.427161
C	2.395457	1.178599	-0.902320
C	-2.359902	1.629267	0.324922
C	3.272718	-0.049914	-1.072086
C	-3.260953	1.248475	-0.836345
C	4.225596	-0.295152	0.085816
C	-3.827143	2.484636	-1.522168
C	-0.201911	-2.841888	0.417973
C	0.460969	-3.547713	-0.742416
H	3.004237	2.077902	-0.787685
H	1.746368	1.325408	-1.764209
H	-1.524121	2.253043	0.000679
H	-2.907050	2.203483	1.074795
H	2.643218	-0.926404	-1.237340
H	3.840911	0.088003	-1.996609
H	-2.694724	0.650024	-1.549727
H	-4.074012	0.618536	-0.469191
H	4.871996	-1.148727	-0.117028
H	3.684548	-0.500204	1.008991
H	4.868154	0.569674	0.261286
H	-3.032548	3.112898	-1.927417
H	-4.412968	3.095600	-0.833241
H	-4.478885	2.207473	-2.350416
H	-1.264355	-2.675776	0.216265
H	-0.135439	-3.436715	1.328979
H	1.516832	-3.728003	-0.541767
H	-0.017887	-4.513751	-0.905972
H	0.371996	-2.966168	-1.658448

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	1.831654
S1	P3	2.074266
S2	P3	2.079901
S2	C7	1.829499
P3	O5	1.480717
P3	O4	1.604625
O4	C12	1.437175
C6	H14	1.092017
C6	C8	1.519096
C6	H15	1.088909
C7	C9	1.518366
C7	H16	1.092135
C7	H17	1.091515
C8	C10	1.519492
C8	H19	1.093895
C8	H18	1.091702
C9	C11	1.522832
C9	H20	1.089804
C9	H21	1.092104
C10	H24	1.091602
C10	H23	1.089510
C10	H22	1.089756
C11	H26	1.091370
C11	H25	1.091018
C11	H27	1.089762
C12	H28	1.094105
C12	H29	1.090032
C12	C13	1.511324
C13	H31	1.090543
C13	H30	1.089776
C13	H32	1.088681

Total SCF energy

	Value	Units
Total Energy	-1604.67351124	Eh
Nuclear Repulsion	1290.80968386	Eh
Electronic Energy	-2895.48319510	Eh
One Electron Energy	-4775.28972276	Eh
Two Electron Energy	1879.80652766	Eh
Potential Energy	-3205.03158067	Eh
Kinetic Energy	1600.35806944	Eh
Virial Ratio	2.00269655
Dispersion correction	-0.013702417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95301	-1.89617	0.05684
y	-1.53357	1.44105	-0.09252
z	-10.56401	10.50316	-0.06085
μ [Debye]			0.31638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67351124	Eh
Final Single Point Energy	-1604.68721366
Nuclear Repulsion	1290.80968386	Eh
Dispersion correction	-0.013702417	Eh

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