fenoxanil_CONF58_octanol

Title:	fenoxanil_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399984
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF58_octanol
Cl	1.572061	0.882936	-1.862222
Cl	6.018663	0.474975	1.132273
O	0.342186	-0.613962	0.217885
O	-2.845415	-0.960225	1.607431
N	-2.146100	-0.380580	-0.462931
N	-5.330549	-1.613048	-0.518998
C	-3.410556	0.115393	-0.976714
C	-3.793075	1.481711	-0.335710
C	-3.285040	0.182580	-2.501931
C	-5.122927	2.018319	-0.851500
C	-2.687919	2.512505	-0.529022
C	-1.953749	-0.828743	0.785009
C	-0.531589	-1.249409	1.137352
C	-4.468006	-0.869499	-0.679505
C	-0.416572	-2.764107	1.070228
C	1.632710	-0.400106	0.509194
C	2.369113	0.316872	-0.438834
C	2.281756	-0.823830	1.663261
C	3.711456	0.588966	-0.256933
C	3.627829	-0.552483	1.859159
C	4.335589	0.145758	0.898812
H	-3.901778	1.299940	0.736405
H	-1.347540	-0.283581	-1.072805
H	-3.016471	-0.792692	-2.906947
H	-4.219764	0.493534	-2.962155
H	-2.509842	0.894349	-2.785395
H	-5.405806	2.902284	-0.278753
H	-5.065985	2.317744	-1.899163
H	-5.936969	1.298706	-0.749640
H	-1.719035	2.164570	-0.169096
H	-2.576875	2.805738	-1.574275
H	-2.933492	3.414533	0.032834
H	-0.346781	-0.889432	2.154521
H	-1.117621	-3.221641	1.767395
H	0.583613	-3.101133	1.340943
H	-0.641411	-3.127834	0.067108
H	1.756500	-1.375276	2.430571
H	4.258546	1.142633	-1.007524
H	4.111504	-0.896457	2.762947

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.726776
Cl2	C21	1.730788
O3	C16	1.340167
O3	C13	1.418695
O4	C12	1.220137
N5	C12	1.339852
N5	C7	1.452175
N5	H23	1.009482
N6	C14	1.150047
C7	C14	1.475312
C7	C9	1.531847
C7	C8	1.556930
C8	C11	1.523573
C8	H22	1.092835
C8	C10	1.523973
C9	H26	1.089908
C9	H24	1.089643
C9	H25	1.087294
C10	H28	1.091098
C10	H29	1.091276
C10	H27	1.090621
C11	H30	1.090569
C11	H32	1.090707
C11	H31	1.091270
C12	C13	1.524351
C13	C15	1.520541
C13	H33	1.094701
C15	H35	1.089607
C15	H36	1.090458
C15	H34	1.089426
C16	C17	1.398250
C16	C18	1.390206
C17	C19	1.381669
C18	H37	1.081088
C18	C20	1.387054
C19	C21	1.386262
C19	H38	1.081315
C20	C21	1.382292
C20	H39	1.081246

Solvation input


CPCM Dielectric	-0.03458251Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.91614579	Eh
Nuclear Repulsion	1945.10354420	Eh
Electronic Energy	-3708.01968999	Eh
One Electron Energy	-6281.39472623	Eh
Two Electron Energy	2573.37503624	Eh
Potential Energy	-3520.75669176	Eh
Kinetic Energy	1757.84054597	Eh
Virial Ratio	2.00288741
Dispersion correction	-0.021193535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.50209	40.30919	1.80710
y	2.93756	-1.96304	0.97452
z	-2.92983	2.12488	-0.80495
μ [Debye]			5.60537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91614579	Eh
Final Single Point Energy	-1762.93733932
CPCM Dielectric	-0.03458251	Eh
Nuclear Repulsion	1945.1035442	Eh
Dispersion correction	-0.021193535	Eh

Report data

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