Fenoxycarb_CONF35_octanol

Title:	Fenoxycarb_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351317
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_CONF35_octanol
O	-2.532420	-0.954044	-1.524745
O	2.359942	-0.938957	1.002498
O	-3.368351	2.573383	0.327736
O	-2.439227	0.955745	1.590225
N	-4.205605	0.530576	0.219960
C	-3.685215	-1.562617	-0.975267
C	-4.159879	-0.906970	0.316337
C	-1.348152	-1.009553	-0.871827
C	1.167069	-0.965766	0.326017
C	-0.403066	-0.053267	-1.240230
C	-1.020204	-1.945610	0.102118
C	0.844345	-0.024105	-0.644618
C	0.238391	-1.924086	0.691115
C	3.533150	-0.770095	0.327291
C	-3.260687	1.318809	0.771436
C	3.744532	-1.258919	-0.957309
C	4.554559	-0.119782	1.009004
C	-2.465263	3.552146	0.859235
C	4.984874	-1.081899	-1.554548
C	5.791643	0.039635	0.402845
C	6.012672	-0.433637	-0.883486
C	-1.087878	3.484955	0.239748
H	-4.446953	-1.449828	-1.747927
H	-3.551233	-2.637982	-0.816209
H	-5.155768	-1.298586	0.535651
H	-3.529601	-1.178406	1.160355
H	-0.655390	0.685543	-1.990829
H	-1.723651	-2.704427	0.418000
H	1.552130	0.742539	-0.934505
H	0.485605	-2.655595	1.450278
H	-4.792903	0.928859	-0.498268
H	2.959727	-1.776979	-1.493723
H	4.379547	0.254596	2.010119
H	-2.413942	3.470291	1.946423
H	-2.936669	4.505838	0.624388
H	5.145400	-1.462565	-2.555222
H	6.583279	0.545587	0.940525
H	6.976666	-0.301457	-1.356697
H	-0.548236	2.580731	0.517246
H	-1.136610	3.543780	-0.848335
H	-0.503399	4.337840	0.588942

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	1.353467
O1	C6	1.414646
O2	C9	1.371602
O2	C14	1.364125
O3	C18	1.433888
O3	C15	1.335072
O4	C15	1.215330
N5	H31	1.009653
N5	C15	1.348446
N5	C7	1.441498
C6	H24	1.095290
C6	H23	1.090857
C6	C7	1.524277
C7	H26	1.087793
C7	H25	1.092363
C8	C11	1.390080
C8	C10	1.394056
C9	C13	1.383516
C9	C12	1.390327
C10	H27	1.083008
C10	C12	1.382620
C11	H28	1.081861
C11	C13	1.389763
C12	H29	1.082930
C13	H30	1.082843
C14	C16	1.390622
C14	C17	1.389574
C16	C19	1.387977
C16	H32	1.082610
C17	H33	1.083060
C17	C20	1.386802
C18	H35	1.089452
C18	H34	1.091472
C18	C22	1.511777
C19	C21	1.388141
C19	H36	1.082600
C20	H37	1.082485
C20	C21	1.388340
C21	H38	1.081982
C22	H40	1.090761
C22	H39	1.088963
C22	H41	1.091313

Solvation input


CPCM Dielectric	-0.03456902Eh
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	-1015.02376629	Eh
Nuclear Repulsion	1768.94481538	Eh
Electronic Energy	-2783.96858167	Eh
One Electron Energy	-4897.26300259	Eh
Two Electron Energy	2113.29442092	Eh
Potential Energy	-2025.66229718	Eh
Kinetic Energy	1010.63853089	Eh
Virial Ratio	2.00433907
Dispersion correction	-0.019672996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42765	2.07333	-1.35432
y	6.02623	-6.01086	0.01537
z	-1.80244	0.70917	-1.09327
μ [Debye]			4.42424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02376629	Eh
Final Single Point Energy	-1015.04343929
CPCM Dielectric	-0.03456902	Eh
Nuclear Repulsion	1768.94481538	Eh
Dispersion correction	-0.019672996	Eh

Report data

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