Isoxathion_CONF94_octanol

Title:	Isoxathion_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382764
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_CONF94_octanol
S	-1.746404	0.141902	1.796746
P	-2.189996	-0.121608	-0.048769
O	-1.108270	0.461218	-1.127538
O	-3.500299	0.568997	-0.608775
O	-2.325425	-1.612024	-0.569515
O	2.094116	-0.556021	-1.579456
N	0.777487	-0.553894	-1.912366
C	2.304089	0.200266	-0.494044
C	3.663132	0.314454	0.010608
C	0.211034	0.208240	-1.027531
C	1.121397	0.729205	-0.086425
C	-3.882895	1.914353	-0.240074
C	-2.830573	-2.684031	0.255818
C	3.885049	0.948658	1.234094
C	4.748828	-0.197110	-0.701930
C	5.169913	1.073004	1.733187
C	6.032387	-0.069945	-0.195334
C	-4.976645	1.887929	0.794884
C	-4.310690	-2.561888	0.518474
C	6.248000	0.565512	1.019575
H	0.920664	1.392869	0.735984
H	-3.017642	2.475720	0.117333
H	-4.221107	2.382857	-1.162907
H	-2.605989	-3.588880	-0.305889
H	-2.263486	-2.716536	1.188108
H	3.052254	1.341104	1.803756
H	4.603569	-0.691324	-1.653549
H	-5.845321	1.331931	0.444292
H	-4.633503	1.449093	1.730432
H	-5.295969	2.909884	1.001001
H	-4.878800	-2.482324	-0.408322
H	-4.648595	-3.457465	1.041395
H	-4.549742	-1.705261	1.150451
H	5.329213	1.565926	2.683246
H	6.868151	-0.467849	-0.755722
H	7.252212	0.663289	1.410976

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	1.916282
P2	O3	1.635102
P2	O5	1.584568
P2	O4	1.583489
O3	C10	1.347057
O4	C12	1.446479
O5	C13	1.444143
O6	N7	1.358067
O6	C8	1.339469
N7	C10	1.297941
C8	C9	1.454204
C8	C11	1.358194
C9	C14	1.395844
C9	C15	1.395759
C10	C11	1.409200
C11	H21	1.075686
C12	H23	1.088809
C12	H22	1.091575
C12	C18	1.506030
C13	C19	1.508195
C13	H25	1.091700
C13	H24	1.088441
C14	C16	1.383991
C14	H26	1.082625
C15	C17	1.385761
C15	H27	1.082094
C16	H34	1.082109
C16	C20	1.388907
C17	H35	1.082065
C17	C20	1.387912
C18	H28	1.089333
C18	H29	1.088840
C18	H30	1.090341
C19	H33	1.091032
C19	H32	1.090727
C19	H31	1.089968
C20	H36	1.082218

Solvation input


CPCM Dielectric	-0.02311087Eh
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	-1600.38670964	Eh
Nuclear Repulsion	1860.14575947	Eh
Electronic Energy	-3460.53246911	Eh
One Electron Energy	-5894.19269265	Eh
Two Electron Energy	2433.66022354	Eh
Potential Energy	-3195.68658960	Eh
Kinetic Energy	1595.29987996	Eh
Virial Ratio	2.00318864
Dispersion correction	-0.015341828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.33032	11.11726	-0.21306
y	0.31842	0.37591	0.69433
z	7.92908	-6.72501	1.20407
μ [Debye]			3.57416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38670964	Eh
Final Single Point Energy	-1600.40205147
CPCM Dielectric	-0.02311087	Eh
Nuclear Repulsion	1860.14575947	Eh
Dispersion correction	-0.015341828	Eh

Report data

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