Fenoxycarb_CONF51_octanol

Title:	Fenoxycarb_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351307
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_CONF51_octanol
O	-2.787084	-2.014810	-0.951243
O	2.021803	0.102823	0.704591
O	-1.822067	2.065523	0.293910
O	-3.588222	1.201359	1.395038
N	-3.309249	0.878800	-0.834624
C	-3.981019	-1.483206	-0.392015
C	-4.338036	-0.125210	-0.980132
C	-1.599044	-1.519257	-0.505172
C	0.865187	-0.492706	0.271273
C	-0.657162	-1.148439	-1.460061
C	-1.286048	-1.400215	0.844655
C	0.569879	-0.632714	-1.078451
C	-0.054563	-0.888504	1.228807
C	3.227244	-0.261342	0.177090
C	-2.954922	1.364159	0.370280
C	4.203127	0.725672	0.111905
C	3.507925	-1.559853	-0.231533
C	-1.343740	2.673918	1.499144
C	5.466513	0.408500	-0.363594
C	4.774438	-1.859030	-0.713828
C	5.757909	-0.882018	-0.784448
C	-0.022195	3.331923	1.191684
H	-4.774554	-2.189514	-0.639477
H	-3.927282	-1.434169	0.697667
H	-4.535827	-0.225217	-2.046749
H	-5.268445	0.212733	-0.518952
H	-0.897686	-1.243789	-2.511759
H	-1.987611	-1.705286	1.610216
H	1.280590	-0.325510	-1.835878
H	0.184174	-0.788170	2.280319
H	-2.658272	0.996884	-1.595269
H	3.970835	1.732879	0.435875
H	2.755134	-2.335891	-0.172214
H	-1.223782	1.919804	2.280359
H	-2.067689	3.412274	1.853318
H	6.224675	1.179856	-0.411379
H	4.991782	-2.870629	-1.031857
H	6.742864	-1.124815	-1.160787
H	-0.117265	4.090315	0.413367
H	0.346530	3.825263	2.091314
H	0.730560	2.606908	0.880006

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	1.362348
O1	C6	1.421555
O2	C14	1.365270
O2	C9	1.371197
O3	C15	1.334580
O3	C18	1.432316
O4	C15	1.215608
N5	C7	1.444857
N5	C15	1.346445
N5	H31	1.008115
C6	C7	1.522332
C6	H24	1.092108
C6	H23	1.090782
C7	H26	1.092041
C7	H25	1.089401
C8	C11	1.390745
C8	C10	1.391568
C9	C13	1.385448
C9	C12	1.388727
C10	H27	1.083057
C10	C12	1.384640
C11	H28	1.082286
C11	C13	1.387795
C12	H29	1.083134
C13	H30	1.082931
C14	C16	1.389530
C14	C17	1.389923
C16	H32	1.083228
C16	C19	1.386666
C17	H33	1.082796
C17	C20	1.387865
C18	H34	1.092417
C18	H35	1.093028
C18	C22	1.507973
C19	H36	1.082628
C19	C21	1.388332
C20	H37	1.082457
C20	C21	1.388076
C21	H38	1.081997
C22	H39	1.090859
C22	H41	1.090610
C22	H40	1.090264

Solvation input


CPCM Dielectric	-0.02965927Eh
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	-1015.02409291	Eh
Nuclear Repulsion	1812.32973994	Eh
Electronic Energy	-2827.35383285	Eh
One Electron Energy	-4983.09408217	Eh
Two Electron Energy	2155.74024932	Eh
Potential Energy	-2025.66527325	Eh
Kinetic Energy	1010.64118034	Eh
Virial Ratio	2.00433676
Dispersion correction	-0.021668834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34853	0.67058	0.32205
y	5.71629	-5.64062	0.07567
z	0.46448	-1.53999	-1.07551
μ [Debye]			2.86014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02409291	Eh
Final Single Point Energy	-1015.04576174
CPCM Dielectric	-0.02965927	Eh
Nuclear Repulsion	1812.32973994	Eh
Dispersion correction	-0.021668834	Eh

Report data

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