Malathion_CONF966_gas

Title:	Malathion_CONF966_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382635
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_CONF966_gas
S	-1.369857	0.881853	-0.273457
S	-1.471355	-1.959786	1.610036
P	-2.334038	-0.908797	0.270439
O	1.027448	2.335115	1.291096
O	2.926046	-1.379160	-1.855889
O	-2.607025	-1.720605	-1.076473
O	-3.798207	-0.320194	0.575321
O	1.659423	2.283576	-0.854509
O	2.996801	-0.428139	0.171882
C	0.384998	0.454709	0.036576
C	0.938118	-0.433787	-1.058649
C	1.112506	1.788600	0.090402
C	2.398348	-0.731486	-0.824506
C	1.655840	3.607064	1.478686
C	4.306378	-1.749450	-1.782680
C	1.473621	3.999618	2.925017
C	4.513699	-3.028239	-0.999924
C	-3.245235	-1.143784	-2.211020
C	-4.047739	0.360133	1.800415
H	0.429908	-0.035802	1.010644
H	0.392808	-1.381452	-1.075316
H	0.805083	0.024425	-2.039521
H	2.714402	3.535323	1.220141
H	1.204347	4.343163	0.809111
H	4.610278	-1.880641	-2.820900
H	4.892991	-0.932374	-1.359399
H	1.935645	3.275403	3.595084
H	0.419772	4.086963	3.187624
H	1.943774	4.966672	3.101559
H	4.253050	-2.904932	0.049749
H	5.563754	-3.317997	-1.050002
H	3.923399	-3.845712	-1.413436
H	-4.299739	-0.949599	-2.015674
H	-3.158836	-1.868110	-3.017210
H	-2.756087	-0.215983	-2.515351
H	-5.092057	0.661744	1.785093
H	-3.419296	1.247768	1.895502
H	-3.869719	-0.295495	2.653345

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	C10	1.832509
S1	P3	2.105207
S2	P3	1.908748
P3	O7	1.607233
P3	O6	1.596160
O4	C14	1.431056
O4	C12	1.321961
O5	C15	1.431010
O5	C13	1.327290
O6	C18	1.423809
O7	C19	1.423364
O8	C12	1.198739
O9	C13	1.201230
C10	H20	1.091525
C10	C11	1.514888
C10	C12	1.520339
C11	H21	1.093485
C11	H22	1.090764
C11	C13	1.508549
C14	C16	1.509694
C14	H24	1.092711
C14	H23	1.092037
C15	H26	1.091281
C15	H25	1.089710
C15	C17	1.513602
C16	H27	1.089469
C16	H29	1.089681
C16	H28	1.089582
C17	H31	1.090451
C17	H30	1.088557
C17	H32	1.089820
C18	H34	1.087224
C18	H33	1.089884
C18	H35	1.092107
C19	H38	1.090426
C19	H37	1.091732
C19	H36	1.087108

Total SCF energy

	Value	Units
Total Energy	-1981.83705662	Eh
Nuclear Repulsion	2073.42146579	Eh
Electronic Energy	-4055.25852241	Eh
One Electron Energy	-6853.02989144	Eh
Two Electron Energy	2797.77136904	Eh
Potential Energy	-3958.08605930	Eh
Kinetic Energy	1976.24900268	Eh
Virial Ratio	2.00282761
Dispersion correction	-0.017155875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22711	-12.80609	-0.57898
y	5.51587	-4.93289	0.58298
z	0.61019	-1.01054	-0.40036
μ [Debye]			2.32317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83705662	Eh
Final Single Point Energy	-1981.85421249
Nuclear Repulsion	2073.42146579	Eh
Dispersion correction	-0.017155875	Eh

Report data

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