flupoxam_CONF428_octanol

Title:	flupoxam_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371791
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF428_octanol
Cl	1.576105	-4.222705	-1.888950
F	2.834677	-0.473974	3.706998
F	4.944765	-0.046954	3.323678
F	2.099903	1.549455	2.060256
F	4.155902	1.894476	1.503600
F	3.523089	2.168238	3.546517
O	2.440347	-1.048380	1.044653
O	-4.818716	2.683625	1.978174
N	-2.129895	0.084659	-0.359156
N	-2.448655	0.269233	0.919264
N	-3.577599	1.700378	-0.370034
N	-3.562012	1.282421	3.237368
C	-1.244198	-0.957803	-0.728078
C	0.911405	-2.000596	-0.498385
C	0.018713	-0.993089	-0.158913
C	2.290886	-2.065160	0.090294
C	-2.807334	0.962844	-1.135104
C	-1.653148	-1.916719	-1.638073
C	0.493171	-2.952788	-1.425856
C	3.724138	-1.004435	1.589927
C	-2.682814	1.098583	-2.586646
C	-0.768587	-2.919418	-1.994546
C	3.711074	-0.050614	2.766998
C	-3.321463	1.244336	0.868180
C	-1.453129	0.976472	-3.233115
C	-3.822085	1.408589	-3.328074
C	3.360117	1.418050	2.459755
C	-1.372086	1.148201	-4.605907
C	-3.734956	1.575554	-4.700784
C	-2.511205	1.442605	-5.342901
C	-3.974473	1.808844	2.080507
H	0.304970	-0.221853	0.542333
H	2.455252	-3.048739	0.550896
H	3.037002	-1.961886	-0.709807
H	-2.646058	-1.893046	-2.066568
H	4.042473	-1.984536	1.972514
H	4.476291	-0.682862	0.858518
H	-1.067871	-3.676748	-2.705907
H	-0.551244	0.773135	-2.670534
H	-4.777009	1.512406	-2.829341
H	-0.413185	1.059603	-5.099521
H	-4.625342	1.809922	-5.269419
H	-2.443751	1.574288	-6.415100
H	-2.857678	0.563823	3.274504
H	-3.954362	1.606549	4.107195

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	C19	1.732019
F2	C23	1.353110
F3	C23	1.353477
F4	C27	1.328535
F5	C27	1.332099
F6	C27	1.330561
O7	C16	1.402491
O7	C20	1.395484
O8	C31	1.220025
N9	C17	1.353598
N9	N10	1.330426
N9	C13	1.416788
N10	C24	1.309668
N11	C17	1.312477
N11	C24	1.344155
N12	H45	1.007768
N12	C31	1.336253
N12	H44	1.006900
C13	C18	1.383781
C13	C15	1.385690
C14	C15	1.388240
C14	C19	1.393482
C14	C16	1.501226
C15	H32	1.080969
C16	H33	1.098453
C16	H34	1.098870
C17	C21	1.463183
C18	H35	1.081683
C18	C22	1.383809
C19	C22	1.384397
C20	H37	1.097316
C20	H36	1.099231
C20	C23	1.515071
C21	C25	1.394618
C21	C26	1.394187
C22	H38	1.081274
C23	C27	1.540955
C24	C31	1.488230
C25	C28	1.385863
C25	H39	1.082238
C26	H40	1.082309
C26	C29	1.385569
C28	C30	1.388318
C28	H41	1.082125
C29	C30	1.388365
C29	H42	1.082156
C30	H43	1.082359

Solvation input


CPCM Dielectric	-0.04621826Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57743794	Eh
Nuclear Repulsion	3262.70687910	Eh
Electronic Energy	-5324.28431704	Eh
One Electron Energy	-9322.77784921	Eh
Two Electron Energy	3998.49353217	Eh
Potential Energy	-4116.43950841	Eh
Kinetic Energy	2054.86207047	Eh
Virial Ratio	2.00326804
Dispersion correction	-0.022101549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.94600	29.48283	2.53683
y	-3.19996	0.20147	-2.99849
z	-26.30539	24.64954	-1.65584
μ [Debye]			10.83422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57743794	Eh
Final Single Point Energy	-2061.59953949
CPCM Dielectric	-0.04621826	Eh
Nuclear Repulsion	3262.7068791	Eh
Dispersion correction	-0.022101549	Eh

Report data

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