Isoxathion_CONF55_water

Title:	Isoxathion_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382711
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_CONF55_water
S	-1.667978	-1.404912	2.031069
P	-2.313237	-0.402935	0.536127
O	-1.397312	-0.543217	-0.822719
O	-2.401729	1.151912	0.807210
O	-3.722092	-0.782120	-0.078142
O	1.843902	-0.276051	-1.752982
N	0.539685	-0.605936	-1.975817
C	1.995801	0.205830	-0.512139
C	3.329525	0.597838	-0.085507
C	-0.074286	-0.317179	-0.866995
C	0.790946	0.214652	0.114925
C	-2.941544	2.142057	-0.111942
C	-4.262429	-2.124900	-0.052570
C	4.394143	0.650598	-0.986746
C	3.549214	0.920597	1.254915
C	5.655163	1.021661	-0.547564
C	4.811324	1.290891	1.685958
C	-1.892153	2.694135	-1.043472
C	-3.552399	-3.054585	-1.003437
C	5.868446	1.341843	0.786272
H	0.563886	0.547869	1.112964
H	-3.782444	1.722649	-0.664488
H	-3.329159	2.924933	0.536653
H	-4.227750	-2.501288	0.970800
H	-5.306253	-2.000567	-0.332561
H	4.248919	0.408818	-2.031199
H	2.734860	0.876103	1.966718
H	-2.323650	3.542554	-1.576127
H	-1.020196	3.055239	-0.498512
H	-1.570181	1.971843	-1.791707
H	-4.082970	-4.007108	-1.016845
H	-3.544699	-2.662914	-2.020253
H	-2.526384	-3.256019	-0.694524
H	6.474767	1.060634	-1.252517
H	4.970552	1.535441	2.727602
H	6.855205	1.628867	1.124587

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	1.911850
P2	O3	1.644707
P2	O4	1.580780
P2	O5	1.583029
O3	C10	1.342926
O4	C12	1.454863
O5	C13	1.447645
O6	C8	1.339766
O6	N7	1.363621
N7	C10	1.299934
C8	C11	1.358294
C8	C9	1.454134
C9	C14	1.395861
C9	C15	1.396126
C10	C11	1.412670
C11	H21	1.076416
C12	H23	1.088033
C12	C18	1.507899
C12	H22	1.090102
C13	H25	1.087852
C13	H24	1.090943
C13	C19	1.507516
C14	C16	1.385908
C14	H26	1.081864
C15	C17	1.384138
C15	H27	1.082504
C16	H34	1.081771
C16	C20	1.388209
C17	H35	1.081749
C17	C20	1.389078
C18	H29	1.089810
C18	H30	1.088681
C18	H28	1.090746
C19	H32	1.089670
C19	H31	1.090406
C19	H33	1.090280
C20	H36	1.081912

Solvation input


CPCM Dielectric	-0.02740178Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37847511	Eh
Nuclear Repulsion	1886.69628266	Eh
Electronic Energy	-3487.07475777	Eh
One Electron Energy	-5946.99994205	Eh
Two Electron Energy	2459.92518428	Eh
Potential Energy	-3195.63059381	Eh
Kinetic Energy	1595.25211870	Eh
Virial Ratio	2.00321351
Dispersion correction	-0.016450947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37596	2.91884	-0.45713
y	4.99465	-3.57337	1.42129
z	-4.01062	4.14494	0.13432
μ [Debye]			3.81021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37847511	Eh
Final Single Point Energy	-1600.39492605
CPCM Dielectric	-0.02740178	Eh
Nuclear Repulsion	1886.69628266	Eh
Dispersion correction	-0.016450947	Eh

Report data

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