Ethoprophos_CONF459_gas

Title:	Ethoprophos_CONF459_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384023
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_CONF459_gas
S	1.988074	-0.818381	0.518806
S	-0.600488	1.241544	0.972542
P	0.034820	-0.429900	-0.098667
O	-0.743297	-1.622748	0.640849
O	-0.120977	-0.308243	-1.566295
C	2.907132	0.109318	-0.765183
C	-1.631113	2.102698	-0.275140
C	2.805085	1.622921	-0.674090
C	-3.117430	1.805449	-0.171172
C	3.250946	2.200497	0.658064
C	-3.492429	0.365327	-0.478608
C	-0.669941	-2.958545	0.116249
C	-1.716465	-3.201563	-0.947539
H	2.575657	-0.250409	-1.737861
H	3.940211	-0.215511	-0.625954
H	-1.241379	1.861014	-1.263935
H	-1.437570	3.160723	-0.095287
H	3.421854	2.030148	-1.480926
H	1.782437	1.934594	-0.894332
H	-3.476281	2.080863	0.823115
H	-3.623516	2.474238	-0.874424
H	4.269319	1.895038	0.904977
H	2.598590	1.876939	1.468234
H	3.230258	3.289702	0.632975
H	-3.092984	-0.317100	0.270725
H	-3.111217	0.053459	-1.451507
H	-4.575435	0.243629	-0.486923
H	-0.826240	-3.611420	0.974691
H	0.334219	-3.161220	-0.267993
H	-1.543443	-2.580389	-1.824213
H	-1.682486	-4.246306	-1.258800
H	-2.717876	-2.997640	-0.569249

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	2.085040
S1	C6	1.831371
S2	P3	2.084426
S2	C7	1.833162
P3	O5	1.480880
P3	O4	1.604754
O4	C12	1.436990
C6	H15	1.091857
C6	H14	1.088752
C6	C8	1.519772
C7	C9	1.519311
C7	H17	1.090515
C7	H16	1.089963
C8	H18	1.094176
C8	H19	1.091538
C8	C10	1.518888
C9	H20	1.092352
C9	C11	1.519570
C9	H21	1.094516
C10	H24	1.089690
C10	H22	1.091492
C10	H23	1.089327
C11	H27	1.089854
C11	H25	1.089386
C11	H26	1.090466
C12	H29	1.094101
C12	H28	1.089770
C12	C13	1.511924
C13	H32	1.089730
C13	H31	1.090654
C13	H30	1.088279

Total SCF energy

	Value	Units
Total Energy	-1604.67164176	Eh
Nuclear Repulsion	1314.20151504	Eh
Electronic Energy	-2918.87315680	Eh
One Electron Energy	-4822.14635683	Eh
Two Electron Energy	1903.27320003	Eh
Potential Energy	-3205.02158690	Eh
Kinetic Energy	1600.34994514	Eh
Virial Ratio	2.00270047
Dispersion correction	-0.015213191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.39550	5.39332	-0.00218
y	3.82171	-3.79534	0.02637
z	-6.66372	6.53737	-0.12635
μ [Debye]			0.32812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67164176	Eh
Final Single Point Energy	-1604.68685495
Nuclear Repulsion	1314.20151504	Eh
Dispersion correction	-0.015213191	Eh

Report data

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