Ethoprophos_CONF537_gas

Title:	Ethoprophos_CONF537_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384018
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_CONF537_gas
S	1.670447	-0.344925	1.155215
S	-0.738267	0.959235	-0.893681
P	0.353802	-0.755524	-0.402580
O	-0.636734	-1.706622	0.427209
O	0.958395	-1.273284	-1.645608
C	3.104969	0.210680	0.158110
C	-1.301102	1.588480	0.727130
C	2.965239	1.582117	-0.480678
C	-2.631069	1.026306	1.200395
C	2.703139	2.706231	0.506879
C	-3.791082	1.318791	0.262663
C	-1.737240	-2.342091	-0.242889
C	-1.326241	-3.652203	-0.875882
H	3.304352	-0.556262	-0.588674
H	3.929812	0.198867	0.873224
H	-1.370888	2.669299	0.588213
H	-0.508224	1.414469	1.456890
H	3.898146	1.774384	-1.018654
H	2.181285	1.558929	-1.239080
H	-2.537332	-0.047490	1.367822
H	-2.835010	1.465621	2.181506
H	3.481549	2.758412	1.270152
H	1.749222	2.573178	1.017371
H	2.672961	3.669489	-0.001399
H	-3.920779	2.392415	0.115468
H	-4.726075	0.927018	0.662506
H	-3.634798	0.868775	-0.718188
H	-2.169823	-1.665093	-0.986567
H	-2.492151	-2.501369	0.527390
H	-2.203296	-4.140616	-1.302050
H	-0.601357	-3.498232	-1.673025
H	-0.892753	-4.326120	-0.137784

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	2.080594
S1	C6	1.833240
S2	C7	1.827501
S2	P3	2.091457
P3	O4	1.604462
P3	O5	1.476051
O4	C12	1.436651
C6	H15	1.091739
C6	H14	1.088871
C6	C8	1.519347
C7	H16	1.091942
C7	C9	1.519484
C7	H17	1.091552
C8	H18	1.093938
C8	H19	1.091006
C8	C10	1.519078
C9	H21	1.094152
C9	C11	1.520039
C9	H20	1.090805
C10	H24	1.089552
C10	H22	1.091435
C10	H23	1.090075
C11	H26	1.089758
C11	H25	1.091401
C11	H27	1.090416
C12	H29	1.090225
C12	H28	1.094765
C12	C13	1.511950
C13	H30	1.090592
C13	H32	1.089433
C13	H31	1.088394

Total SCF energy

	Value	Units
Total Energy	-1604.67142774	Eh
Nuclear Repulsion	1312.07940861	Eh
Electronic Energy	-2916.75083635	Eh
One Electron Energy	-4817.57204151	Eh
Two Electron Energy	1900.82120516	Eh
Potential Energy	-3205.02572689	Eh
Kinetic Energy	1600.35429915	Eh
Virial Ratio	2.00269761
Dispersion correction	-0.015193893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.65266	7.05052	-0.60214
y	6.95868	-6.45960	0.49908
z	3.00534	-2.20047	0.80487
μ [Debye]			2.85256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67142774	Eh
Final Single Point Energy	-1604.68662163
Nuclear Repulsion	1312.07940861	Eh
Dispersion correction	-0.015193893	Eh

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