Ethoprophos_CONF584_gas

Title:	Ethoprophos_CONF584_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384010
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_CONF584_gas
S	1.925083	-0.923321	0.394988
S	-0.694165	0.943504	1.205722
P	-0.006248	-0.420189	-0.204259
O	-0.807972	-1.755263	0.186643
O	-0.123953	0.044839	-1.604746
C	2.880573	0.329318	-0.535135
C	-1.936501	1.820043	0.187613
C	2.864187	1.711680	0.094451
C	-3.209280	1.031708	-0.062136
C	3.747068	2.682855	-0.677198
C	-4.214749	1.846825	-0.864030
C	-0.629861	-2.949319	-0.590762
C	-1.837599	-3.830798	-0.385919
H	2.508198	0.348085	-1.559150
H	3.895295	-0.072641	-0.562803
H	-1.462422	2.117272	-0.747417
H	-2.147051	2.729875	0.753701
H	1.840402	2.087575	0.126711
H	3.196003	1.642112	1.132393
H	-2.969328	0.114667	-0.602906
H	-3.642207	0.726088	0.892325
H	3.722640	3.674465	-0.225821
H	3.416951	2.784919	-1.711888
H	4.787775	2.354979	-0.692363
H	-4.501248	2.760155	-0.340154
H	-5.124233	1.275217	-1.047572
H	-3.806554	2.134820	-1.833754
H	0.282220	-3.453665	-0.262898
H	-0.511380	-2.698117	-1.647492
H	-1.710748	-4.760447	-0.940668
H	-1.972236	-4.081879	0.665515
H	-2.745351	-3.345955	-0.743276

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	1.829534
S1	P3	2.083813
S2	C7	1.829827
S2	P3	2.078686
P3	O5	1.480361
P3	O4	1.605612
O4	C12	1.435915
C6	H14	1.089781
C6	H15	1.091786
C6	C8	1.519069
C7	C9	1.517832
C7	H16	1.089668
C7	H17	1.092054
C8	H19	1.091909
C8	H18	1.091088
C8	C10	1.522531
C9	C11	1.522635
C9	H20	1.091317
C9	H21	1.091707
C10	H22	1.089784
C10	H24	1.091240
C10	H23	1.090861
C11	H27	1.090839
C11	H26	1.089764
C11	H25	1.091192
C12	H29	1.092620
C12	H28	1.092589
C12	C13	1.509171
C13	H30	1.089993
C13	H32	1.089399
C13	H31	1.089349

Total SCF energy

	Value	Units
Total Energy	-1604.67332108	Eh
Nuclear Repulsion	1274.81900232	Eh
Electronic Energy	-2879.49232340	Eh
One Electron Energy	-4743.29492700	Eh
Two Electron Energy	1863.80260360	Eh
Potential Energy	-3205.02468447	Eh
Kinetic Energy	1600.35136339	Eh
Virial Ratio	2.00270063
Dispersion correction	-0.012920396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81158	5.75741	-0.05418
y	6.40743	-6.49169	-0.08426
z	-7.17934	7.19720	0.01786
μ [Debye]			0.25863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67332108	Eh
Final Single Point Energy	-1604.68624148
Nuclear Repulsion	1274.81900232	Eh
Dispersion correction	-0.012920396	Eh

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