Isoxathion_CONF1_gas

Title:	Isoxathion_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382870
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_CONF1_gas
S	-2.650815	0.189777	1.936261
P	-2.416427	0.285016	0.045196
O	-1.013635	0.955323	-0.480992
O	-3.345891	1.274830	-0.781182
O	-2.518978	-1.072873	-0.774464
O	1.703665	-0.963469	0.241501
N	0.359121	-0.812073	0.117027
C	2.328889	0.179060	-0.052750
C	3.782591	0.191571	0.012084
C	0.186867	0.422728	-0.245264
C	1.406224	1.122710	-0.374713
C	-4.648696	1.646219	-0.320077
C	-2.407640	-2.374355	-0.173334
C	4.479234	1.363038	-0.282624
C	4.498683	-0.954840	0.356512
C	5.861310	1.388651	-0.236996
C	5.882328	-0.923889	0.400022
C	-5.656264	0.530083	-0.475408
C	-1.765049	-3.307416	-1.167689
C	6.568381	0.244032	0.103453
H	1.547526	2.150578	-0.657678
H	-4.589920	1.971785	0.721103
H	-4.923648	2.507177	-0.928194
H	-1.819208	-2.320011	0.742024
H	-3.413675	-2.706458	0.090998
H	3.939913	2.262073	-0.551175
H	3.979246	-1.873685	0.590756
H	-6.649789	0.899123	-0.219087
H	-5.686381	0.160633	-1.499646
H	-5.434216	-0.303461	0.191256
H	-1.715092	-4.309357	-0.740758
H	-2.334635	-3.365468	-2.094788
H	-0.750488	-2.986466	-1.396445
H	6.388348	2.304192	-0.469355
H	6.426930	-1.819432	0.667432
H	7.649411	0.263175	0.137479

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	1.907914
P2	O4	1.589508
P2	O3	1.641344
P2	O5	1.589409
O3	C10	1.334328
O4	C12	1.431031
O5	C13	1.437918
O6	C8	1.335238
O6	N7	1.358754
N7	C10	1.298330
C8	C9	1.455201
C8	C11	1.358472
C9	C15	1.394875
C9	C14	1.394453
C10	C11	1.411936
C11	H21	1.075429
C12	H22	1.092476
C12	H23	1.089336
C12	C18	1.511648
C13	H24	1.089535
C13	H25	1.091911
C13	C19	1.507404
C14	C16	1.383066
C14	H26	1.082243
C15	C17	1.384675
C15	H27	1.081185
C16	C20	1.387807
C16	H34	1.081654
C17	C20	1.386601
C17	H35	1.081710
C18	H28	1.090405
C18	H30	1.090203
C18	H29	1.089249
C19	H33	1.088426
C19	H31	1.090253
C19	H32	1.089638
C20	H36	1.081735

Total SCF energy

	Value	Units
Total Energy	-1600.36951365	Eh
Nuclear Repulsion	1859.35026132	Eh
Electronic Energy	-3459.71977497	Eh
One Electron Energy	-5892.06827566	Eh
Two Electron Energy	2432.34850070	Eh
Potential Energy	-3195.70320534	Eh
Kinetic Energy	1595.33369169	Eh
Virial Ratio	2.00315659
Dispersion correction	-0.015200074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83060	5.42867	0.59807
y	-6.70164	6.90395	0.20231
z	-5.26806	4.59807	-0.66998
μ [Debye]			2.33997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36951365	Eh
Final Single Point Energy	-1600.38471372
Nuclear Repulsion	1859.35026132	Eh
Dispersion correction	-0.015200074	Eh

Report data

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