Fenoxycarb_CONF125_octanol

Title:	Fenoxycarb_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351404
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_CONF125_octanol
O	-3.186375	-1.362832	0.736914
O	2.253076	-2.001056	0.126095
O	-1.131185	1.922152	-0.789481
O	-2.887443	2.205090	0.593177
N	-2.979931	0.770110	-1.167977
C	-4.099289	-1.273052	-0.342249
C	-4.241636	0.160050	-0.833039
C	-1.860340	-1.513902	0.502207
C	0.898413	-1.806382	0.252025
C	-1.004193	-1.048192	1.499957
C	-1.318171	-2.134033	-0.619591
C	0.365709	-1.199439	1.381598
C	0.058631	-2.267886	-0.744424
C	3.069689	-0.911637	0.036425
C	-2.374231	1.668933	-0.368777
C	2.638531	0.320653	-0.441195
C	4.393412	-1.093085	0.421699
C	-0.422623	3.003052	-0.167699
C	3.540755	1.374280	-0.511901
C	5.283660	-0.034215	0.334147
C	4.862585	1.207351	-0.125255
C	0.166530	2.653009	1.179626
H	-3.834069	-1.942134	-1.162460
H	-5.063294	-1.613200	0.038121
H	-4.897380	0.157135	-1.706665
H	-4.730096	0.768761	-0.074715
H	-1.419714	-0.567060	2.376833
H	-1.940105	-2.519636	-1.415648
H	1.015598	-0.839698	2.170063
H	0.472138	-2.744883	-1.624446
H	-2.450253	0.379877	-1.932130
H	1.613728	0.468837	-0.758129
H	4.719059	-2.058790	0.788518
H	-1.067424	3.881504	-0.095743
H	0.371624	3.242120	-0.874424
H	3.199222	2.334522	-0.877404
H	6.312445	-0.181100	0.637526
H	5.557934	2.034484	-0.181698
H	0.793302	3.482581	1.510877
H	-0.595332	2.491107	1.940049
H	0.798183	1.766894	1.127363

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	1.355093
O1	C6	1.416356
O2	C14	1.364453
O2	C9	1.374361
O3	C18	1.434231
O3	C15	1.336516
O4	C15	1.214992
N5	C7	1.440922
N5	C15	1.346654
N5	H31	1.008350
C6	C7	1.521486
C6	H24	1.090728
C6	H23	1.091219
C7	H26	1.088199
C7	H25	1.092351
C8	C10	1.394768
C8	C11	1.391740
C9	C13	1.382436
C9	C12	1.388556
C10	H27	1.083078
C10	C12	1.383299
C11	C13	1.388915
C11	H28	1.081295
C12	H29	1.083257
C13	H30	1.083029
C14	C16	1.390164
C14	C17	1.390540
C16	H32	1.082879
C16	C19	1.388934
C17	H33	1.083138
C17	C20	1.386150
C18	H34	1.092073
C18	C22	1.511594
C18	H35	1.089698
C19	H36	1.082729
C19	C21	1.387298
C20	H37	1.082595
C20	C21	1.389187
C21	H38	1.082056
C22	H41	1.089457
C22	H39	1.091220
C22	H40	1.088526

Solvation input


CPCM Dielectric	-0.03366180Eh
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	-1015.02229681	Eh
Nuclear Repulsion	1833.62302614	Eh
Electronic Energy	-2848.64532295	Eh
One Electron Energy	-5025.58669416	Eh
Two Electron Energy	2176.94137121	Eh
Potential Energy	-2025.67410553	Eh
Kinetic Energy	1010.65180872	Eh
Virial Ratio	2.00432443
Dispersion correction	-0.022522212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01368	0.79471	-0.21897
y	8.21618	-8.37474	-0.15856
z	-0.79529	-0.85676	-1.65205
μ [Debye]			4.25502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02229681	Eh
Final Single Point Energy	-1015.04481903
CPCM Dielectric	-0.0336618	Eh
Nuclear Repulsion	1833.62302614	Eh
Dispersion correction	-0.022522212	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License