Fenoxycarb_CONF17_octanol

Title:	Fenoxycarb_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351394
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_CONF17_octanol
O	-3.241823	-1.938929	0.190738
O	2.252482	-2.034179	0.584772
O	-0.929606	1.992239	-0.148138
O	-2.673911	1.945699	-1.580996
N	-2.810568	1.024192	0.488593
C	-3.972294	-0.942720	-0.509058
C	-4.072404	0.354294	0.277204
C	-1.886011	-1.900166	0.222579
C	0.888877	-1.952194	0.453218
C	-1.280165	-2.426544	1.359473
C	-1.085591	-1.418710	-0.811180
C	0.100491	-2.448967	1.477874
C	0.295182	-1.444636	-0.693398
C	3.021936	-0.923492	0.395825
C	-2.177201	1.674979	-0.504599
C	4.337355	-1.141844	0.002177
C	2.559965	0.369006	0.619036
C	-0.138874	2.770714	-1.054141
C	5.189437	-0.062348	-0.171863
C	3.424021	1.439653	0.431708
C	4.737904	1.234595	0.035137
C	-0.319891	4.251740	-0.818803
H	-3.572832	-0.768794	-1.510948
H	-4.975893	-1.350541	-0.636658
H	-4.767203	1.018082	-0.239846
H	-4.504154	0.153265	1.257409
H	-1.896293	-2.810696	2.163198
H	-1.514425	-1.017950	-1.719916
H	0.560850	-2.851717	2.371538
H	0.902396	-1.066287	-1.506664
H	-2.279695	0.784228	1.311389
H	4.687433	-2.153221	-0.164242
H	1.540634	0.551170	0.935671
H	-0.363055	2.503413	-2.087296
H	0.890289	2.472788	-0.855259
H	6.212149	-0.239326	-0.479556
H	3.061117	2.444798	0.605461
H	5.403091	2.075471	-0.109983
H	-0.083333	4.522872	0.210919
H	0.356601	4.805790	-1.471025
H	-1.336349	4.579785	-1.038971

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	1.356740
O1	C6	1.419766
O2	C14	1.364326
O2	C9	1.372387
O3	C18	1.432523
O3	C15	1.335744
O4	C15	1.215994
N5	C7	1.444188
N5	C15	1.345774
N5	H31	1.008168
C6	C7	1.520025
C6	H23	1.092522
C6	H24	1.090784
C7	H25	1.091192
C7	H26	1.089781
C8	C10	1.391636
C8	C11	1.393244
C9	C12	1.385011
C9	C13	1.387378
C10	H27	1.083125
C10	C12	1.385905
C11	H28	1.081808
C11	C13	1.386030
C12	H29	1.082947
C13	H30	1.083171
C14	C16	1.390311
C14	C17	1.390608
C16	C19	1.386234
C16	H32	1.083113
C17	H33	1.082810
C17	C20	1.388513
C18	H35	1.089720
C18	H34	1.090466
C18	C22	1.510493
C19	C21	1.388810
C19	H36	1.082560
C20	H37	1.082685
C20	C21	1.387662
C21	H38	1.081945
C22	H41	1.090539
C22	H39	1.090779
C22	H40	1.090874

Solvation input


CPCM Dielectric	-0.02910806Eh
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	-1015.02394007	Eh
Nuclear Repulsion	1812.23869301	Eh
Electronic Energy	-2827.26263308	Eh
One Electron Energy	-4982.29603489	Eh
Two Electron Energy	2155.03340181	Eh
Potential Energy	-2025.66521000	Eh
Kinetic Energy	1010.64126992	Eh
Virial Ratio	2.00433652
Dispersion correction	-0.021235652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71991	1.69920	-0.02071
y	13.00903	-12.35525	0.65378
z	-2.62312	3.24444	0.62132
μ [Debye]			2.29311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02394007	Eh
Final Single Point Energy	-1015.04517573
CPCM Dielectric	-0.02910806	Eh
Nuclear Repulsion	1812.23869301	Eh
Dispersion correction	-0.021235652	Eh

Report data

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