Phoxim_CONF90_water

Title:	Phoxim_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395797
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_CONF90_water
S	-3.408122	-0.687024	1.252355
P	-1.982759	-0.216809	0.072144
O	-1.744970	-1.078131	-1.236747
O	-1.926949	1.271406	-0.480753
O	-0.538142	-0.447907	0.830831
N	0.537413	-0.065463	0.074403
N	1.712862	-1.607951	2.893355
C	-2.835779	-1.548922	-2.062673
C	-2.375842	2.411749	0.288631
C	2.917249	-0.025189	-0.033301
C	-3.504711	-0.439094	-2.832277
C	-1.461672	2.736468	1.442703
C	2.914928	0.691910	-1.232472
C	4.129843	-0.409717	0.533966
C	1.649235	-0.369460	0.620267
C	4.109833	1.015168	-1.846980
C	5.325314	-0.081815	-0.088832
C	5.319017	0.629070	-1.278497
C	1.675306	-1.055041	1.884787
H	-2.373937	-2.268101	-2.735783
H	-3.550207	-2.084305	-1.434500
H	-2.401763	3.228582	-0.429538
H	-3.395954	2.229726	0.629981
H	-4.214482	-0.881471	-3.531868
H	-4.063833	0.237362	-2.185472
H	-2.784708	0.140271	-3.409549
H	-1.479862	1.967685	2.215939
H	-0.433029	2.882624	1.114253
H	-1.798890	3.666730	1.900919
H	1.983377	1.002561	-1.684684
H	4.158760	-0.967426	1.461386
H	4.098947	1.573137	-2.773397
H	6.260996	-0.385290	0.360276
H	6.251699	0.885363	-1.762894

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	1.909361
P2	O5	1.648008
P2	O3	1.584808
P2	O4	1.588582
O3	C8	1.446949
O4	C9	1.447010
O5	N6	1.369403
N6	C15	1.275355
N7	C19	1.150795
C8	H21	1.091624
C8	H20	1.087931
C8	C11	1.507143
C9	H23	1.091000
C9	H22	1.087959
C9	C12	1.507658
C10	C13	1.397228
C10	C15	1.467492
C10	C14	1.392852
C11	H26	1.089638
C11	H24	1.090367
C11	H25	1.090214
C12	H27	1.090528
C12	H29	1.090443
C12	H28	1.089655
C13	H30	1.081105
C13	C16	1.381996
C14	C17	1.387281
C14	H31	1.082582
C15	C19	1.438649
C16	H32	1.081525
C16	C18	1.390816
C17	H33	1.081340
C17	C18	1.385893
C18	H34	1.081768

Solvation input


CPCM Dielectric	-0.02682911Eh
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	-1541.15133136	Eh
Nuclear Repulsion	1727.27382161	Eh
Electronic Energy	-3268.42515297	Eh
One Electron Energy	-5547.61623076	Eh
Two Electron Energy	2279.19107780	Eh
Potential Energy	-3077.43223059	Eh
Kinetic Energy	1536.28089923	Eh
Virial Ratio	2.00317027
Dispersion correction	-0.015064396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87974	2.77644	0.89670
y	10.83298	-9.11600	1.71698
z	-11.69707	9.19206	-2.50501
μ [Debye]			8.04879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15133136	Eh
Final Single Point Energy	-1541.16639575
CPCM Dielectric	-0.02682911	Eh
Nuclear Repulsion	1727.27382161	Eh
Dispersion correction	-0.015064396	Eh

Report data

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