Isoxathion_CONF141_octanol

Title:	Isoxathion_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382804
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_CONF141_octanol
S	-2.005213	-1.597389	1.555824
P	-2.189657	-0.774628	-0.166197
O	-1.006243	-1.048087	-1.251872
O	-2.228341	0.811695	-0.212582
O	-3.365158	-1.292101	-1.094488
O	2.080624	0.192346	-1.851179
N	0.862224	-0.263770	-2.247972
C	2.161700	0.205105	-0.517318
C	3.402975	0.660178	0.088191
C	0.227656	-0.527079	-1.146879
C	0.995550	-0.256103	0.005935
C	-2.609737	1.652880	0.898085
C	-4.547963	-1.945855	-0.589765
C	4.508873	0.998927	-0.693078
C	3.491185	0.755098	1.477854
C	5.681342	1.422336	-0.087950
C	4.666077	1.177004	2.075218
C	-1.392196	2.201808	1.593574
C	-5.523178	-0.968515	0.015174
C	5.764895	1.511776	1.294506
H	0.732343	-0.397603	1.039618
H	-3.209468	2.450491	0.461570
H	-3.244365	1.100476	1.593196
H	-4.978942	-2.443141	-1.457616
H	-4.259665	-2.715067	0.129284
H	4.466913	0.933690	-1.772231
H	2.641600	0.498835	2.097902
H	-0.742498	2.738952	0.902144
H	-1.710685	2.904153	2.365350
H	-0.815301	1.414470	2.078175
H	-6.424322	-1.506516	0.311900
H	-5.121441	-0.487551	0.908483
H	-5.814158	-0.196386	-0.696900
H	6.533632	1.682358	-0.701691
H	4.723195	1.245696	3.153468
H	6.682729	1.842403	1.762765

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	1.917371
P2	O5	1.584710
P2	O3	1.629091
P2	O4	1.587472
O3	C10	1.343495
O4	C12	1.444519
O5	C13	1.442625
O6	C8	1.336384
O6	N7	1.360142
N7	C10	1.297850
C8	C11	1.358828
C8	C9	1.454131
C9	C15	1.395691
C9	C14	1.395759
C10	C11	1.411407
C11	H21	1.076011
C12	H23	1.091367
C12	H22	1.089223
C12	C18	1.505800
C13	H24	1.089129
C13	H25	1.091712
C13	C19	1.507378
C14	C16	1.385691
C14	H26	1.081937
C15	C17	1.383915
C15	H27	1.082555
C16	C20	1.387864
C16	H34	1.081983
C17	C20	1.388879
C17	H35	1.081945
C18	H28	1.090278
C18	H30	1.089746
C18	H29	1.091037
C19	H32	1.091201
C19	H31	1.090666
C19	H33	1.089909
C20	H36	1.082128

Solvation input


CPCM Dielectric	-0.02456900Eh
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	-1600.38552125	Eh
Nuclear Repulsion	1879.84943679	Eh
Electronic Energy	-3480.23495804	Eh
One Electron Energy	-5933.06414785	Eh
Two Electron Energy	2452.82918981	Eh
Potential Energy	-3195.68093837	Eh
Kinetic Energy	1595.29541712	Eh
Virial Ratio	2.00319070
Dispersion correction	-0.016309797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89810	7.27341	-0.62469
y	9.60201	-8.37358	1.22843
z	11.08847	-9.14246	1.94601
μ [Debye]			6.06113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38552125	Eh
Final Single Point Energy	-1600.40183105
CPCM Dielectric	-0.024569	Eh
Nuclear Repulsion	1879.84943679	Eh
Dispersion correction	-0.016309797	Eh

Report data

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