Fenoxycarb_CONF252_octanol

Title:	Fenoxycarb_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351354
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF252_octanol
O	-2.025185	-0.763552	-0.161073
O	3.134048	-2.578000	-0.751185
O	-4.316121	3.194714	-0.443205
O	-4.171954	2.581157	1.720576
N	-4.255356	1.042527	0.048978
C	-2.589238	-0.460461	1.102463
C	-4.046583	-0.113803	0.884691
C	-0.742262	-1.176608	-0.225843
C	1.873422	-2.068885	-0.557740
C	0.090837	-1.332274	0.878975
C	-0.250037	-1.467009	-1.498049
C	1.393222	-1.784397	0.709490
C	1.052311	-1.902808	-1.664046
C	4.220029	-1.897061	-0.283642
C	-4.235099	2.295424	0.540403
C	5.352182	-2.653875	-0.002474
C	4.239479	-0.515938	-0.125354
C	-4.382326	4.576831	-0.073495
C	6.505463	-2.024235	0.439336
C	5.400209	0.098397	0.325437
C	6.535475	-0.646335	0.611834
C	-4.442869	5.385224	-1.345044
H	-2.527237	-1.320583	1.778342
H	-2.061152	0.377176	1.571644
H	-4.563904	-0.960283	0.431605
H	-4.508580	0.048717	1.857911
H	-0.252223	-1.117976	1.881958
H	-0.894113	-1.344827	-2.360185
H	2.025830	-1.916147	1.578858
H	1.426708	-2.124501	-2.655768
H	-4.203461	0.919344	-0.950411
H	5.325502	-3.728930	-0.131643
H	3.366589	0.083091	-0.351661
H	-3.504276	4.851584	0.515210
H	-5.268702	4.756179	0.539582
H	7.383322	-2.618856	0.657972
H	5.411903	1.173844	0.448831
H	7.434684	-0.158363	0.964130
H	-4.502293	6.444229	-1.093479
H	-3.553457	5.238681	-1.958888
H	-5.321411	5.135959	-1.941358

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.349334
O1	C6	1.416525
O2	C9	1.373243
O2	C14	1.364415
O3	C15	1.335205
O3	C18	1.432242
O4	C15	1.215911
N5	C15	1.345979
N5	C7	1.441909
N5	H31	1.008288
C6	C7	1.513754
C6	H23	1.095658
C6	H24	1.095738
C7	H26	1.089500
C7	H25	1.090613
C8	C11	1.394678
C8	C10	1.392447
C9	C12	1.384701
C9	C13	1.387702
C10	C12	1.389009
C10	H27	1.081475
C11	C13	1.383324
C11	H28	1.083070
C12	H29	1.083214
C13	H30	1.082974
C14	C16	1.390537
C14	C17	1.390300
C16	H32	1.083116
C16	C19	1.386254
C17	C20	1.388493
C17	H33	1.082584
C18	H35	1.092562
C18	H34	1.092261
C18	C22	1.507979
C19	H36	1.082595
C19	C21	1.388980
C20	H37	1.082566
C20	C21	1.387616
C21	H38	1.082038
C22	H40	1.090565
C22	H39	1.090095
C22	H41	1.090669

Solvation input


CPCM Dielectric	-0.02995208Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02956631	Eh
Nuclear Repulsion	1640.06580303	Eh
Electronic Energy	-2655.09536934	Eh
One Electron Energy	-4638.19798245	Eh
Two Electron Energy	1983.10261311	Eh
Potential Energy	-2025.66350290	Eh
Kinetic Energy	1010.63393660	Eh
Virial Ratio	2.00434938
Dispersion correction	-0.015566319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69296	8.32386	-0.36910
y	12.98527	-12.79386	0.19141
z	0.50741	-0.89144	-0.38402
μ [Debye]			1.43863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02956631	Eh
Final Single Point Energy	-1015.04513262
CPCM Dielectric	-0.02995208	Eh
Nuclear Repulsion	1640.06580303	Eh
Dispersion correction	-0.015566319	Eh

Report data

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