Phoxim_CONF90_octanol

Title:	Phoxim_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395810
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_octanol
S	-3.435089	-0.666181	1.235739
P	-1.985838	-0.212799	0.078660
O	-1.733415	-1.077267	-1.225855
O	-1.905186	1.272976	-0.478500
O	-0.553548	-0.457498	0.858603
N	0.524833	-0.066404	0.115842
N	1.729922	-1.685508	2.884550
C	-2.811561	-1.551992	-2.062306
C	-2.347308	2.422610	0.276745
C	2.898253	-0.031645	-0.017499
C	-3.481986	-0.446141	-2.836759
C	-1.438340	2.749111	1.434702
C	2.876370	0.689742	-1.213873
C	4.120106	-0.407770	0.534635
C	1.636914	-0.389569	0.645158
C	4.061416	1.024569	-1.841157
C	5.305757	-0.068060	-0.101040
C	5.280192	0.646274	-1.288208
C	1.677324	-1.107300	1.892833
H	-2.338616	-2.266540	-2.733744
H	-3.529067	-2.095620	-1.443925
H	-2.359089	3.234229	-0.448901
H	-3.372808	2.256839	0.612254
H	-4.185461	-0.891936	-3.541231
H	-4.049653	0.227711	-2.194429
H	-2.761930	0.137870	-3.409912
H	-1.475192	1.992048	2.219008
H	-0.404001	2.873673	1.113438
H	-1.763834	3.691157	1.878220
H	1.935866	0.992029	-1.654146
H	4.164095	-0.968081	1.460310
H	4.035140	1.584742	-2.766470
H	6.249383	-0.365649	0.336254
H	6.205452	0.910951	-1.783144

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	1.909114
P2	O5	1.649134
P2	O3	1.585176
P2	O4	1.588855
O3	C8	1.444788
O4	C9	1.444827
O5	N6	1.366585
N6	C15	1.273317
N7	C19	1.149171
C8	H21	1.092127
C8	H20	1.088616
C8	C11	1.507366
C9	H23	1.091649
C9	H22	1.088773
C9	C12	1.507876
C10	C13	1.397208
C10	C15	1.469081
C10	C14	1.392568
C11	H26	1.089979
C11	H24	1.090821
C11	H25	1.090372
C12	H27	1.090705
C12	H29	1.090919
C12	H28	1.090222
C13	H30	1.081557
C13	C16	1.382002
C14	C17	1.387535
C14	H31	1.082939
C15	C19	1.439953
C16	H32	1.081984
C16	C18	1.390782
C17	H33	1.081765
C17	C18	1.385747
C18	H34	1.082184

Solvation input


CPCM Dielectric	-0.02307303Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.16140830	Eh
Nuclear Repulsion	1728.36019750	Eh
Electronic Energy	-3269.52160580	Eh
One Electron Energy	-5549.65318880	Eh
Two Electron Energy	2280.13158300	Eh
Potential Energy	-3077.44548754	Eh
Kinetic Energy	1536.28407923	Eh
Virial Ratio	2.00317476
Dispersion correction	-0.015091545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72013	2.57019	0.85006
y	10.93719	-9.25664	1.68055
z	-11.83278	9.39841	-2.43437
μ [Debye]			7.82322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.1614083	Eh
Final Single Point Energy	-1541.17649985
CPCM Dielectric	-0.02307303	Eh
Nuclear Repulsion	1728.3601975	Eh
Dispersion correction	-0.015091545	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License