Phoxim_CONF101_water

Title:	Phoxim_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395805
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_CONF101_water
S	-1.848620	1.093653	2.367014
P	-1.854674	0.399749	0.589662
O	-3.067216	-0.572548	0.301740
O	-1.735426	1.434534	-0.612082
O	-0.613605	-0.608583	0.180247
N	0.609450	-0.007494	0.225071
N	1.008726	-3.219902	-0.864578
C	-3.296569	-1.247562	-0.964656
C	-2.393310	2.720875	-0.588828
C	2.942061	-0.339919	-0.148537
C	-3.014645	-2.721369	-0.829322
C	-3.894898	2.600121	-0.661443
C	3.276266	0.918899	0.357497
C	3.941328	-1.156333	-0.674695
C	1.548089	-0.794489	-0.134381
C	4.589655	1.348615	0.329457
C	5.256929	-0.717964	-0.699541
C	5.584195	0.532659	-0.199569
C	1.247106	-2.143070	-0.535967
H	-4.343972	-1.067531	-1.202973
H	-2.694947	-0.799710	-1.757052
H	-2.079899	3.264842	0.304149
H	-2.000402	3.243791	-1.458320
H	-3.611906	-3.171891	-0.035941
H	-3.277501	-3.216049	-1.765163
H	-1.961207	-2.921023	-0.632318
H	-4.319333	2.159585	0.241416
H	-4.322483	3.597348	-0.768768
H	-4.208159	2.008251	-1.521858
H	2.513507	1.560525	0.776879
H	3.707511	-2.135535	-1.073204
H	4.840684	2.323517	0.724992
H	6.024814	-1.358586	-1.111278
H	6.610984	0.872751	-0.218407

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	1.908015
P2	O4	1.590342
P2	O3	1.580670
P2	O5	1.650638
O3	C8	1.453274
O4	C9	1.445000
O5	N6	1.363518
N6	C15	1.276562
N7	C19	1.150816
C8	C11	1.506620
C8	H20	1.089155
C8	H21	1.091060
C9	H22	1.091574
C9	C12	1.508185
C9	H23	1.088041
C10	C13	1.397278
C10	C14	1.393524
C10	C15	1.466285
C11	H26	1.090139
C11	H24	1.090479
C11	H25	1.090688
C12	H28	1.090325
C12	H29	1.090301
C12	H27	1.090583
C13	C16	1.382184
C13	H30	1.081372
C14	C17	1.386936
C14	H31	1.082736
C15	C19	1.438935
C16	H32	1.081618
C16	C18	1.390957
C17	H33	1.081467
C17	C18	1.386049
C18	H34	1.081810

Solvation input


CPCM Dielectric	-0.02685662Eh
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	-1541.15193924	Eh
Nuclear Repulsion	1720.52753310	Eh
Electronic Energy	-3261.67947234	Eh
One Electron Energy	-5534.00672247	Eh
Two Electron Energy	2272.32725013	Eh
Potential Energy	-3077.41943267	Eh
Kinetic Energy	1536.26749343	Eh
Virial Ratio	2.00317942
Dispersion correction	-0.015362100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90606	7.42575	0.51969
y	3.74620	-2.49420	1.25201
z	-10.24131	8.20842	-2.03289
μ [Debye]			6.21065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15193924	Eh
Final Single Point Energy	-1541.16730134
CPCM Dielectric	-0.02685662	Eh
Nuclear Repulsion	1720.5275331	Eh
Dispersion correction	-0.015362100	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License