Phoxim_CONF95_water

Title:	Phoxim_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395794
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF95_water
S	-3.463486	-0.628704	0.993945
P	-1.946199	0.227498	0.213299
O	-1.933773	0.436376	-1.361657
O	-1.506470	1.655179	0.744146
O	-0.588213	-0.643239	0.554753
N	0.550071	-0.135647	-0.015075
N	1.470435	-2.481630	2.307075
C	-2.544002	-0.500984	-2.278441
C	-2.468788	2.645118	1.175874
C	2.925268	-0.300411	-0.061433
C	-1.761110	-1.783365	-2.408972
C	-3.265405	3.219456	0.031966
C	3.038466	0.392783	-1.268406
C	4.072258	-0.607629	0.667767
C	1.604674	-0.683679	0.448080
C	4.284492	0.775863	-1.729654
C	5.317788	-0.217045	0.200390
C	5.426995	0.474088	-0.996702
C	1.520518	-1.681284	1.481274
H	-3.569740	-0.694189	-1.959926
H	-2.580211	0.031381	-3.226522
H	-3.121672	2.200422	1.928853
H	-1.869405	3.412546	1.660440
H	-2.217383	-2.389389	-3.192196
H	-0.726363	-1.595492	-2.694520
H	-1.772613	-2.373183	-1.492004
H	-3.882683	4.033450	0.412781
H	-2.618897	3.625272	-0.745446
H	-3.935512	2.484318	-0.414819
H	2.157483	0.621697	-1.852441
H	4.004996	-1.142236	1.606922
H	4.365920	1.307515	-2.668047
H	6.202227	-0.455477	0.775275
H	6.399807	0.774304	-1.362588

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	1.909097
P2	O3	1.588795
P2	O4	1.585381
P2	O5	1.648909
O3	C8	1.446207
O4	C9	1.446521
O5	N6	1.370417
N6	C15	1.275554
N7	C19	1.151090
C8	H20	1.091292
C8	H21	1.087925
C8	C11	1.508131
C9	H23	1.087663
C9	H22	1.091325
C9	C12	1.507643
C10	C14	1.393450
C10	C15	1.466447
C10	C13	1.396465
C11	H25	1.089741
C11	H24	1.090362
C11	H26	1.090343
C12	H28	1.089508
C12	H27	1.090247
C12	H29	1.090453
C13	C16	1.382780
C13	H30	1.081494
C14	C17	1.386486
C14	H31	1.082747
C15	C19	1.438676
C16	H32	1.081603
C16	C18	1.390539
C17	C18	1.386586
C17	H33	1.081469
C18	H34	1.081834

Solvation input


CPCM Dielectric	-0.02712465Eh
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	-1541.15127003	Eh
Nuclear Repulsion	1725.39216521	Eh
Electronic Energy	-3266.54343524	Eh
One Electron Energy	-5543.87307027	Eh
Two Electron Energy	2277.32963503	Eh
Potential Energy	-3077.42780314	Eh
Kinetic Energy	1536.27653311	Eh
Virial Ratio	2.00317309
Dispersion correction	-0.014979181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50323	2.58062	1.07739
y	8.87140	-7.02124	1.85016
z	-12.58473	10.39634	-2.18839
μ [Debye]			7.78176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15127003	Eh
Final Single Point Energy	-1541.16624921
CPCM Dielectric	-0.02712465	Eh
Nuclear Repulsion	1725.39216521	Eh
Dispersion correction	-0.014979181	Eh

Report data

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