Isoxathion_CONF42_water

Title:	Isoxathion_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382717
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_CONF42_water
S	-1.904771	-0.090770	1.976068
P	-2.333306	0.356006	0.162173
O	-1.221177	1.223565	-0.661572
O	-3.509435	1.385493	-0.102257
O	-2.624447	-0.855936	-0.822555
O	1.833850	0.146711	-1.677622
N	0.516679	0.407317	-1.900686
C	2.153929	0.406664	-0.399836
C	3.530717	0.196380	0.019286
C	0.063468	0.821548	-0.756414
C	1.046517	0.847767	0.251468
C	-4.702192	1.410415	0.713990
C	-2.456282	-2.252166	-0.491755
C	4.503456	-0.254112	-0.874989
C	3.886655	0.455832	1.344477
C	5.809295	-0.434282	-0.445981
C	5.192571	0.273283	1.765487
C	-5.569972	0.194288	0.511187
C	-1.055346	-2.728152	-0.777537
C	6.158562	-0.170962	0.871321
H	0.941116	1.158701	1.275909
H	-4.413986	1.524866	1.760518
H	-5.221040	2.315810	0.406784
H	-2.723470	-2.414784	0.552983
H	-3.182752	-2.774204	-1.111546
H	4.255347	-0.463696	-1.906934
H	3.143752	0.801567	2.051732
H	-6.499282	0.333871	1.064261
H	-5.824280	0.052874	-0.539222
H	-5.101785	-0.717124	0.885374
H	-0.783330	-2.575553	-1.821531
H	-0.320027	-2.229253	-0.144747
H	-0.999892	-3.797290	-0.571502
H	6.556787	-0.781532	-1.146720
H	5.456557	0.479514	2.794127
H	7.179440	-0.311843	1.200985

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	1.916629
P2	O3	1.633415
P2	O4	1.585259
P2	O5	1.588476
O3	C10	1.349417
O4	C12	1.445527
O5	C13	1.444703
O6	C8	1.342670
O6	N7	1.361107
N7	C10	1.298594
C8	C11	1.358356
C8	C9	1.454451
C9	C14	1.396027
C9	C15	1.396474
C10	C11	1.408154
C11	H21	1.075764
C12	C18	1.507692
C12	H22	1.091505
C12	H23	1.087805
C13	H24	1.090556
C13	C19	1.506936
C13	H25	1.088312
C14	C16	1.386263
C14	H26	1.081847
C15	C17	1.384193
C15	H27	1.082427
C16	C20	1.388024
C16	H34	1.081833
C17	H35	1.081813
C17	C20	1.389253
C18	H29	1.089968
C18	H28	1.090409
C18	H30	1.090819
C19	H32	1.090879
C19	H33	1.090221
C19	H31	1.089588
C20	H36	1.081997

Solvation input


CPCM Dielectric	-0.02665297Eh
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	-1600.37755458	Eh
Nuclear Repulsion	1881.84029007	Eh
Electronic Energy	-3482.21784466	Eh
One Electron Energy	-5937.62201596	Eh
Two Electron Energy	2455.40417131	Eh
Potential Energy	-3195.65122002	Eh
Kinetic Energy	1595.27366544	Eh
Virial Ratio	2.00319938
Dispersion correction	-0.016442671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05078	5.05984	0.00905
y	-10.00241	9.19470	-0.80772
z	3.51346	-2.23475	1.27871
μ [Debye]			3.84441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37755458	Eh
Final Single Point Energy	-1600.39399725
CPCM Dielectric	-0.02665297	Eh
Nuclear Repulsion	1881.84029007	Eh
Dispersion correction	-0.016442671	Eh

Report data

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