Phoxim_CONF103_water

Title:	Phoxim_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395803
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_CONF103_water
S	-2.067385	-0.502438	2.441178
P	-2.070650	0.022650	0.605819
O	-2.228217	-1.108262	-0.496878
O	-3.127363	1.141484	0.252411
O	-0.712943	0.814649	0.076557
N	0.420473	0.072094	0.198302
N	1.177502	2.910787	-1.547513
C	-2.353383	-2.521547	-0.220826
C	-3.365066	1.660864	-1.085534
C	2.759979	0.016624	-0.265972
C	-1.004938	-3.190636	-0.169332
C	-2.862840	3.076452	-1.198890
C	3.830132	0.571269	-0.965242
C	2.959484	-1.136128	0.497879
C	1.434070	0.639463	-0.330224
C	5.083427	-0.019486	-0.903613
C	4.211715	-1.718778	0.555055
C	5.277823	-1.162509	-0.143855
C	1.284400	1.904852	-0.998951
H	-2.905441	-2.667078	0.708303
H	-2.957823	-2.912727	-1.036995
H	-2.906117	1.019610	-1.838388
H	-4.443727	1.614379	-1.225039
H	-0.412858	-2.845626	0.678090
H	-1.149437	-4.265677	-0.059614
H	-0.439203	-3.021439	-1.085340
H	-1.778255	3.134976	-1.115430
H	-3.141610	3.467505	-2.177781
H	-3.309308	3.723167	-0.443957
H	3.698229	1.462870	-1.565102
H	2.140766	-1.573267	1.053129
H	5.907008	0.418146	-1.451183
H	4.359006	-2.608838	1.151704
H	6.256487	-1.620787	-0.093006

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	1.908997
P2	O5	1.658538
P2	O3	1.587366
P2	O4	1.579028
O3	C8	1.445422
O4	C9	1.454770
O5	N6	1.360456
N6	C15	1.276176
N7	C19	1.150762
C8	H21	1.088348
C8	C11	1.506199
C8	H20	1.090517
C9	H22	1.090243
C9	H23	1.088638
C9	C12	1.506310
C10	C15	1.466319
C10	C13	1.393498
C10	C14	1.397179
C11	H26	1.089841
C11	H25	1.090244
C11	H24	1.089823
C12	H27	1.089365
C12	H28	1.090350
C12	H29	1.089724
C13	H30	1.082674
C13	C16	1.386917
C14	C17	1.382329
C14	H31	1.081523
C15	C19	1.439030
C16	C18	1.386190
C16	H32	1.081499
C17	H33	1.081615
C17	C18	1.390862
C18	H34	1.081845

Solvation input


CPCM Dielectric	-0.02554187Eh
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	-1541.15061283	Eh
Nuclear Repulsion	1732.87566644	Eh
Electronic Energy	-3274.02627927	Eh
One Electron Energy	-5558.60175117	Eh
Two Electron Energy	2284.57547189	Eh
Potential Energy	-3077.41652693	Eh
Kinetic Energy	1536.26591410	Eh
Virial Ratio	2.00317959
Dispersion correction	-0.015718384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76794	0.05275	0.82069
y	-6.70972	4.99447	-1.71525
z	-8.77685	7.11018	-1.66667
μ [Debye]			6.42699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15061283	Eh
Final Single Point Energy	-1541.16633122
CPCM Dielectric	-0.02554187	Eh
Nuclear Repulsion	1732.87566644	Eh
Dispersion correction	-0.015718384	Eh

Report data

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