Malathion_CONF599_gas

Title:	Malathion_CONF599_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382676
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19O6PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Malathion_CONF599_gas
S	-0.037454	-0.071780	-1.107319
S	-2.058544	0.005403	1.683761
P	-1.931491	-0.140541	-0.226741
O	-0.141020	2.483548	0.295331
O	3.496191	-2.156570	-0.361592
O	-2.518102	-1.497461	-0.856504
O	-2.723849	0.936769	-1.103790
O	2.060936	2.589919	0.660881
O	1.609676	-2.267811	0.839313
C	1.025458	0.454251	0.278604
C	2.410110	-0.132618	0.068476
C	1.064778	1.964739	0.419864
C	2.427738	-1.633644	0.231325
C	-0.313446	3.883049	0.526274
C	3.718805	-3.563906	-0.234149
C	-1.794868	4.167169	0.454916
C	4.376225	-3.923795	1.081701
C	-2.117023	-2.744840	-0.298811
C	-4.083253	1.231555	-0.799236
H	0.581044	0.047182	1.194580
H	2.825969	0.150375	-0.899996
H	3.090486	0.290762	0.813457
H	0.094511	4.149228	1.504008
H	0.239197	4.450682	-0.226117
H	2.781372	-4.107526	-0.362613
H	4.371725	-3.814205	-1.069658
H	-1.976004	5.225671	0.639234
H	-2.338411	3.592033	1.204293
H	-2.196764	3.919854	-0.527079
H	4.617676	-4.987122	1.087926
H	3.719340	-3.728309	1.927566
H	5.305284	-3.372185	1.224249
H	-2.546160	-3.521310	-0.927318
H	-2.486361	-2.853078	0.721476
H	-1.029685	-2.846824	-0.291313
H	-4.202202	1.504987	0.250210
H	-4.732221	0.384199	-1.024760
H	-4.367596	2.073725	-1.425239

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	2.089862
S1	C10	1.824081
S2	P3	1.920276
P3	O7	1.599263
P3	O6	1.606843
O4	C14	1.428870
O4	C12	1.318567
O5	C13	1.329133
O5	C15	1.430522
O6	C18	1.424023
O7	C19	1.423949
O8	C12	1.200529
O9	C13	1.200434
C10	C12	1.517588
C10	C11	1.518496
C10	H20	1.096458
C11	C13	1.509937
C11	H21	1.091312
C11	H22	1.094148
C14	H23	1.092357
C14	C16	1.510108
C14	H24	1.092572
C15	H26	1.089509
C15	H25	1.091241
C15	C17	1.514326
C16	H27	1.089592
C16	H28	1.089856
C16	H29	1.089495
C17	H30	1.090414
C17	H31	1.088669
C17	H32	1.089837
C18	H34	1.090464
C18	H35	1.092136
C18	H33	1.087237
C19	H38	1.087189
C19	H36	1.090986
C19	H37	1.090886

Total SCF energy

	Value	Units
Total Energy	-1981.83430468	Eh
Nuclear Repulsion	2124.79169257	Eh
Electronic Energy	-4106.62599725	Eh
One Electron Energy	-6956.09332090	Eh
Two Electron Energy	2849.46732366	Eh
Potential Energy	-3958.10850570	Eh
Kinetic Energy	1976.27420102	Eh
Virial Ratio	2.00281343
Dispersion correction	-0.019306088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28097	-4.43641	-0.15544
y	-2.47814	2.15756	-0.32058
z	2.33572	-2.91779	-0.58206
μ [Debye]			1.73464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83430468	Eh
Final Single Point Energy	-1981.85361076
Nuclear Repulsion	2124.79169257	Eh
Dispersion correction	-0.019306088	Eh

Report data

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