Isoxathion_CONF5_octanol

Title:	Isoxathion_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382783
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_CONF5_octanol
S	-2.624032	-0.263482	1.923246
P	-2.424949	-0.016160	0.036419
O	-1.051098	0.760158	-0.423678
O	-3.471162	0.917256	-0.702164
O	-2.403456	-1.276736	-0.918002
O	1.783495	-0.947283	0.384449
N	0.427502	-0.882036	0.275007
C	2.336477	0.209085	0.000569
C	3.786214	0.317448	0.050032
C	0.184340	0.312856	-0.171955
C	1.355537	1.072578	-0.370468
C	-3.951691	2.154800	-0.128682
C	-2.794076	-2.616127	-0.544285
C	4.398920	1.501216	-0.363468
C	4.576977	-0.739986	0.502291
C	5.776757	1.625255	-0.324747
C	5.955993	-0.608932	0.537507
C	-5.361020	1.985325	0.372344
C	-1.750396	-3.590014	-1.021740
C	6.560078	0.570455	0.125329
H	1.437155	2.084396	-0.729325
H	-3.290412	2.492831	0.670878
H	-3.901459	2.889208	-0.931204
H	-2.920509	-2.677966	0.537711
H	-3.760483	-2.808374	-1.009993
H	3.799985	2.330029	-0.718534
H	4.128629	-1.668464	0.829965
H	-6.031315	1.656259	-0.421198
H	-5.409321	1.268284	1.191205
H	-5.727491	2.943323	0.742933
H	-0.789858	-3.414644	-0.538953
H	-2.072223	-4.601779	-0.772670
H	-1.613810	-3.541828	-2.102341
H	6.240022	2.547674	-0.648944
H	6.560115	-1.434363	0.890075
H	7.637345	0.667832	0.154568

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	1.913353
P2	O3	1.643723
P2	O5	1.581276
P2	O4	1.584718
O3	C10	1.337816
O4	C12	1.446134
O5	C13	1.444374
O6	C8	1.338036
O6	N7	1.361966
N7	C10	1.298718
C8	C9	1.454622
C8	C11	1.358504
C9	C14	1.395599
C9	C15	1.395712
C10	C11	1.410066
C11	H21	1.076669
C12	C18	1.505310
C12	H23	1.089000
C12	H22	1.091261
C13	H24	1.091112
C13	C19	1.505220
C13	H25	1.089856
C14	C16	1.383951
C14	H26	1.082463
C15	C17	1.385677
C15	H27	1.081877
C16	C20	1.388799
C16	H34	1.081931
C17	H35	1.081945
C17	C20	1.387719
C18	H29	1.089502
C18	H30	1.090595
C18	H28	1.089628
C19	H31	1.089253
C19	H32	1.090540
C19	H33	1.090264
C20	H36	1.082054

Solvation input


CPCM Dielectric	-0.02271760Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38726644	Eh
Nuclear Repulsion	1847.74687265	Eh
Electronic Energy	-3448.13413909	Eh
One Electron Energy	-5869.93750493	Eh
Two Electron Energy	2421.80336584	Eh
Potential Energy	-3195.68483600	Eh
Kinetic Energy	1595.29756956	Eh
Virial Ratio	2.00319044
Dispersion correction	-0.014649347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72641	4.45008	0.72367
y	-0.95542	2.04746	1.09205
z	-3.74592	2.73277	-1.01315
μ [Debye]			4.20952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38726644	Eh
Final Single Point Energy	-1600.40191579
CPCM Dielectric	-0.0227176	Eh
Nuclear Repulsion	1847.74687265	Eh
Dispersion correction	-0.014649347	Eh

Report data

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