Phoxim_CONF86_water

Title:	Phoxim_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395798
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_CONF86_water
S	-2.016849	0.599353	2.117052
P	-1.880872	0.450743	0.214924
O	-2.078797	-0.988870	-0.424445
O	-2.757523	1.417120	-0.686567
O	-0.452301	0.946128	-0.454545
N	0.579009	0.146037	-0.069277
N	1.835010	2.538701	-2.163057
C	-2.261837	-2.207946	0.330779
C	-4.064627	1.868790	-0.265335
C	2.919942	-0.246846	-0.261769
C	-0.947416	-2.832911	0.720748
C	-5.089981	0.764353	-0.294973
C	4.118951	0.074293	-0.894292
C	2.886936	-1.294318	0.662545
C	1.696999	0.502881	-0.568359
C	5.270576	-0.644433	-0.608406
C	4.038647	-2.005287	0.942440
C	5.234186	-1.682785	0.308887
C	1.769577	1.637717	-1.449772
H	-2.879461	-2.005912	1.207004
H	-2.825362	-2.860474	-0.333525
H	-3.986387	2.311129	0.729274
H	-4.319587	2.659941	-0.966989
H	-0.314629	-3.013165	-0.147886
H	-0.400994	-2.216197	1.433362
H	-1.145034	-3.794788	1.194794
H	-5.149180	0.297238	-1.277547
H	-4.886832	-0.007520	0.448967
H	-6.067869	1.188504	-0.065930
H	4.169013	0.881768	-1.613891
H	1.964293	-1.553667	1.164125
H	6.196466	-0.387635	-1.104773
H	4.005120	-2.813992	1.660039
H	6.133517	-2.240959	0.532606

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	1.912764
P2	O4	1.585903
P2	O5	1.653605
P2	O3	1.587593
O3	C8	1.445688
O4	C9	1.445670
O5	N6	1.360947
N6	C15	1.275273
N7	C19	1.151012
C8	H21	1.088418
C8	H20	1.090893
C8	C11	1.506771
C9	H22	1.091344
C9	H23	1.087770
C9	C12	1.507319
C10	C13	1.393140
C10	C15	1.466860
C10	C14	1.397370
C11	H25	1.089372
C11	H26	1.090404
C11	H24	1.089695
C12	H29	1.090243
C12	H28	1.091102
C12	H27	1.089565
C13	H30	1.082749
C13	C16	1.387277
C14	H31	1.081718
C14	C17	1.382120
C15	C19	1.438753
C16	H32	1.081479
C16	C18	1.385975
C17	H33	1.081701
C17	C18	1.390939
C18	H34	1.081852

Solvation input


CPCM Dielectric	-0.02550449Eh
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	-1541.15001873	Eh
Nuclear Repulsion	1728.24488616	Eh
Electronic Energy	-3269.39490489	Eh
One Electron Energy	-5549.47809667	Eh
Two Electron Energy	2280.08319178	Eh
Potential Energy	-3077.43319112	Eh
Kinetic Energy	1536.28317239	Eh
Virial Ratio	2.00316794
Dispersion correction	-0.015546576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.41046	7.22207	-0.18839
y	-13.37895	11.13940	-2.23955
z	2.19258	-1.85876	0.33382
μ [Debye]			5.77527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15001873	Eh
Final Single Point Energy	-1541.1655653
CPCM Dielectric	-0.02550449	Eh
Nuclear Repulsion	1728.24488616	Eh
Dispersion correction	-0.015546576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License