Isoxathion_CONF33_octanol

Title:	Isoxathion_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382791
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_CONF33_octanol
S	-1.819945	0.689940	1.785374
P	-2.324932	0.369846	-0.034750
O	-1.180077	0.634985	-1.171531
O	-3.390656	1.333751	-0.701971
O	-2.859959	-1.084537	-0.386696
O	1.883162	-0.786859	-1.476864
N	0.569914	-0.682563	-1.810426
C	2.188006	0.077929	-0.500593
C	3.559275	0.118255	-0.017794
C	0.100684	0.247388	-1.034745
C	1.075057	0.782146	-0.168145
C	-4.508487	1.871568	0.034337
C	-2.694681	-2.251643	0.444882
C	3.865187	0.907157	1.092584
C	4.575775	-0.605633	-0.643198
C	5.164049	0.975915	1.564928
C	5.873985	-0.533757	-0.162952
C	-5.551706	0.831159	0.356867
C	-1.353052	-2.908440	0.244970
C	6.173402	0.256787	0.937934
H	0.959895	1.567506	0.557833
H	-4.140684	2.357546	0.940399
H	-4.916047	2.642966	-0.616798
H	-2.849274	-1.980566	1.490602
H	-3.503615	-2.917224	0.147864
H	3.086568	1.467370	1.594342
H	4.366040	-1.223979	-1.506079
H	-6.414271	1.328302	0.802398
H	-5.892107	0.311321	-0.538811
H	-5.194986	0.093465	1.076930
H	-1.174858	-3.149983	-0.802675
H	-0.534697	-2.284213	0.605786
H	-1.330794	-3.840367	0.811579
H	5.388063	1.591081	2.426433
H	6.655866	-1.097642	-0.654534
H	7.189131	0.312099	1.307314

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	1.915809
P2	O4	1.584318
P2	O3	1.635012
P2	O5	1.589135
O3	C10	1.345099
O4	C12	1.442547
O5	C13	1.442559
O6	N7	1.358956
O6	C8	1.339363
N7	C10	1.298717
C8	C9	1.454338
C8	C11	1.358344
C9	C15	1.395857
C9	C14	1.396026
C10	C11	1.409384
C11	H21	1.075684
C12	C18	1.508238
C12	H23	1.088640
C12	H22	1.091972
C13	C19	1.507088
C13	H24	1.091289
C13	H25	1.088849
C14	C16	1.383792
C14	H26	1.082519
C15	C17	1.386056
C15	H27	1.082083
C16	H34	1.082036
C16	C20	1.388906
C17	H35	1.082108
C17	C20	1.388006
C18	H28	1.090719
C18	H30	1.090840
C18	H29	1.090112
C19	H32	1.090666
C19	H33	1.090885
C19	H31	1.089796
C20	H36	1.082223

Solvation input


CPCM Dielectric	-0.02233949Eh
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	-1600.38593894	Eh
Nuclear Repulsion	1877.80388856	Eh
Electronic Energy	-3478.18982751	Eh
One Electron Energy	-5929.43841956	Eh
Two Electron Energy	2451.24859205	Eh
Potential Energy	-3195.66846177	Eh
Kinetic Energy	1595.28252283	Eh
Virial Ratio	2.00319907
Dispersion correction	-0.016248786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84548	5.77860	-0.06688
y	-5.68708	5.78612	0.09905
z	6.87953	-5.55921	1.32032
μ [Debye]			3.36970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38593894	Eh
Final Single Point Energy	-1600.40218773
CPCM Dielectric	-0.02233949	Eh
Nuclear Repulsion	1877.80388856	Eh
Dispersion correction	-0.016248786	Eh

Report data

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