Isoxathion_CONF170_gas

Title:	Isoxathion_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382850
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF170_gas
S	-4.200891	-0.548770	0.377680
P	-2.406042	-0.237439	-0.173040
O	-1.421114	-0.234712	1.130725
O	-2.066669	1.113740	-0.947833
O	-1.711795	-1.245965	-1.187208
O	1.876471	-0.371978	1.862697
N	0.565144	-0.569174	2.152357
C	2.015188	0.136958	0.638007
C	3.363176	0.397924	0.156194
C	-0.078467	-0.169037	1.098270
C	0.786805	0.300232	0.080673
C	-2.778847	2.329597	-0.670593
C	-1.821121	-2.666904	-0.987974
C	3.548447	0.964895	-1.104353
C	4.480556	0.081989	0.929142
C	4.822405	1.207725	-1.584727
C	5.754021	0.326963	0.443097
C	-2.425944	2.924389	0.674658
C	-2.830904	-3.256727	-1.941883
C	5.930465	0.888484	-0.812584
H	0.534387	0.683149	-0.891219
H	-2.498631	3.002344	-1.479772
H	-3.852413	2.141169	-0.741080
H	-0.822504	-3.066806	-1.162694
H	-2.091363	-2.895563	0.046336
H	2.692390	1.218118	-1.716107
H	4.359619	-0.357501	1.909667
H	-2.903230	3.899840	0.771075
H	-2.779907	2.305425	1.498614
H	-1.350784	3.066397	0.782622
H	-2.856899	-4.340027	-1.821188
H	-3.828703	-2.869058	-1.740917
H	-2.571648	-3.038584	-2.977217
H	4.950878	1.647007	-2.564812
H	6.613442	0.076063	1.050190
H	6.927093	1.076684	-1.188846

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	P2	1.903077
P2	O3	1.633981
P2	O5	1.589855
P2	O4	1.594103
O3	C10	1.344644
O4	C12	1.436095
O5	C13	1.438998
O6	N7	1.357338
O6	C8	1.333463
N7	C10	1.298247
C8	C11	1.358751
C8	C9	1.455101
C9	C14	1.394547
C9	C15	1.394920
C10	C11	1.415773
C11	H21	1.074669
C12	C18	1.512620
C12	H22	1.088981
C12	H23	1.092253
C13	H24	1.089809
C13	H25	1.093212
C13	C19	1.509137
C14	H26	1.082219
C14	C16	1.383002
C15	C17	1.384906
C15	H27	1.081299
C16	H34	1.081684
C16	C20	1.387774
C17	C20	1.386785
C17	H35	1.081720
C18	H29	1.089637
C18	H30	1.089858
C18	H28	1.090231
C19	H33	1.089365
C19	H32	1.089164
C19	H31	1.090313
C20	H36	1.081785

Total SCF energy

	Value	Units
Total Energy	-1600.36699214	Eh
Nuclear Repulsion	1882.80379933	Eh
Electronic Energy	-3483.17079147	Eh
One Electron Energy	-5938.22771518	Eh
Two Electron Energy	2455.05692371	Eh
Potential Energy	-3195.68753890	Eh
Kinetic Energy	1595.32054675	Eh
Virial Ratio	2.00316328
Dispersion correction	-0.016142901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91866	-1.77988	1.13877
y	2.62934	-2.05121	0.57813
z	-9.57421	8.11287	-1.46134
μ [Debye]			4.93302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36699214	Eh
Final Single Point Energy	-1600.38313504
Nuclear Repulsion	1882.80379933	Eh
Dispersion correction	-0.016142901	Eh

Report data

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