Isoxathion_CONF29_water

Title:	Isoxathion_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382725
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_CONF29_water
S	-1.904430	-1.023206	1.823830
P	-2.320094	-0.404852	0.060346
O	-1.240455	-0.807240	-1.100927
O	-2.380706	1.156260	-0.196848
O	-3.648137	-0.941303	-0.613348
O	2.096553	-0.637203	-1.628184
N	0.835829	-1.041963	-1.952282
C	2.077656	0.086858	-0.501800
C	3.338603	0.591851	0.016842
C	0.076548	-0.553495	-1.017543
C	0.798449	0.186851	-0.056675
C	-2.951220	2.094587	0.744424
C	-4.191553	-2.256235	-0.348219
C	4.530030	0.441980	-0.694704
C	3.357502	1.231416	1.258025
C	5.717222	0.925362	-0.167532
C	4.546743	1.711871	1.777627
C	-2.095207	3.332333	0.763801
C	-3.381511	-3.356179	-0.986907
C	5.730681	1.559565	1.067169
H	0.437396	0.704473	0.814634
H	-3.967341	2.312407	0.416370
H	-3.002130	1.642048	1.736339
H	-4.270771	-2.397560	0.730809
H	-5.197750	-2.221624	-0.759895
H	4.541312	-0.047326	-1.659455
H	2.443009	1.351881	1.824383
H	-2.537002	4.058173	1.446224
H	-1.086917	3.111185	1.113979
H	-2.032495	3.794506	-0.221154
H	-3.268026	-3.201792	-2.059522
H	-2.392793	-3.454979	-0.538365
H	-3.902867	-4.301930	-0.838113
H	6.636186	0.804486	-0.725177
H	4.548560	2.203348	2.741231
H	6.660139	1.933269	1.475625

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	1.914423
P2	O3	1.635876
P2	O4	1.583317
P2	O5	1.582827
O3	C10	1.343814
O4	C12	1.446353
O5	C13	1.447287
O6	N7	1.363193
O6	C8	1.339165
N7	C10	1.299556
C8	C9	1.453958
C8	C11	1.358126
C9	C14	1.395800
C9	C15	1.396401
C10	C11	1.411567
C11	H21	1.075858
C12	H23	1.091457
C12	C18	1.505041
C12	H22	1.089755
C13	H24	1.091123
C13	C19	1.507968
C13	H25	1.087707
C14	H26	1.081800
C14	C16	1.385999
C15	C17	1.383878
C15	H27	1.082391
C16	C20	1.388121
C16	H34	1.081699
C17	H35	1.081705
C17	C20	1.389121
C18	H29	1.090037
C18	H28	1.089829
C18	H30	1.089804
C19	H31	1.089595
C19	H33	1.090136
C19	H32	1.090190
C20	H36	1.081842

Solvation input


CPCM Dielectric	-0.02749282Eh
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	-1600.37911021	Eh
Nuclear Repulsion	1873.39201117	Eh
Electronic Energy	-3473.77112138	Eh
One Electron Energy	-5920.39892374	Eh
Two Electron Energy	2446.62780236	Eh
Potential Energy	-3195.66545225	Eh
Kinetic Energy	1595.28634204	Eh
Virial Ratio	2.00319238
Dispersion correction	-0.015443889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95945	3.42596	-0.53349
y	6.32516	-4.83520	1.48996
z	4.79908	-3.40385	1.39524
μ [Debye]			5.36269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37911021	Eh
Final Single Point Energy	-1600.3945541
CPCM Dielectric	-0.02749282	Eh
Nuclear Repulsion	1873.39201117	Eh
Dispersion correction	-0.015443889	Eh

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