flupoxam_CONF1_octanol

Title:	flupoxam_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371907
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_CONF1_octanol
Cl	1.074361	-4.989944	-0.551469
F	4.793641	0.282620	0.907289
F	3.973047	1.487676	-0.720086
F	2.964997	1.185211	2.609170
F	1.845398	2.143609	1.036366
F	3.829395	2.821607	1.512985
O	2.359307	-1.092365	1.079853
O	-6.247699	0.073025	1.480441
N	-2.500368	-0.336363	-0.063477
N	-3.698713	-0.511120	0.489766
N	-3.396638	1.634013	-0.048162
N	-5.934363	2.248591	0.920876
C	-1.622843	-1.442391	-0.187025
C	0.524702	-2.451501	0.222875
C	-0.345832	-1.374475	0.344323
C	1.913192	-2.395811	0.812964
C	-2.324211	0.962843	-0.399723
C	-2.077350	-2.585848	-0.822603
C	0.051837	-3.597313	-0.411446
C	2.743619	-0.374014	-0.059931
C	-1.158122	1.543666	-1.065903
C	-1.232362	-3.674965	-0.926637
C	3.645802	0.761289	0.374730
C	-4.201706	0.696027	0.483205
C	-0.766387	2.832673	-0.707759
C	-0.470135	0.872575	-2.076501
C	3.057614	1.743072	1.408255
C	0.310230	3.434974	-1.337596
C	0.605658	1.481933	-2.703968
C	1.003130	2.759071	-2.332104
C	-5.562246	0.970289	1.016233
H	-0.028700	-0.480717	0.866538
H	1.922347	-2.926843	1.768267
H	2.622257	-2.911799	0.155533
H	-3.077011	-2.631401	-1.233154
H	3.317429	-0.996205	-0.759872
H	1.890468	0.031838	-0.614521
H	-1.573386	-4.577795	-1.414523
H	-1.300159	3.361087	0.071432
H	-0.779754	-0.113643	-2.396556
H	0.612203	4.432077	-1.045164
H	1.132389	0.956215	-3.489526
H	1.846470	3.228621	-2.821523
H	-5.325816	2.944575	0.521134
H	-6.843567	2.537927	1.245352

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	1.733373
F2	C23	1.352877
F3	C23	1.354012
F4	C27	1.327397
F5	C27	1.329736
F6	C27	1.330358
O7	C16	1.403289
O7	C20	1.401011
O8	C31	1.220827
N9	C13	1.417255
N9	N10	1.331408
N9	C17	1.353525
N10	C24	1.307765
N11	C24	1.345475
N11	C17	1.313074
N12	C31	1.334773
N12	H45	1.007796
N12	H44	1.007232
C13	C15	1.384811
C13	C18	1.384930
C14	C19	1.392426
C14	C16	1.509706
C14	C15	1.390167
C15	H32	1.082629
C16	H33	1.093015
C16	H34	1.096007
C17	C21	1.463186
C18	H35	1.081642
C18	C22	1.382391
C19	C22	1.385864
C20	H36	1.098316
C20	H37	1.095515
C20	C23	1.513862
C21	C25	1.394009
C21	C26	1.394632
C22	H38	1.081403
C23	C27	1.542088
C24	C31	1.486744
C25	H39	1.082253
C25	C28	1.385123
C26	H40	1.082093
C26	C29	1.386493
C28	H41	1.082090
C28	C30	1.387805
C29	H42	1.082093
C29	C30	1.388290
C30	H43	1.082234

Solvation input


CPCM Dielectric	-0.04396183Eh
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	-2061.57625214	Eh
Nuclear Repulsion	3417.27623676	Eh
Electronic Energy	-5478.85248891	Eh
One Electron Energy	-9631.31292459	Eh
Two Electron Energy	4152.46043568	Eh
Potential Energy	-4116.45694330	Eh
Kinetic Energy	2054.88069116	Eh
Virial Ratio	2.00325837
Dispersion correction	-0.026583779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14756	24.77736	1.62980
y	1.96590	-1.29162	0.67429
z	-13.24075	11.08179	-2.15896
μ [Debye]			7.08610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57625214	Eh
Final Single Point Energy	-2061.60283592
CPCM Dielectric	-0.04396183	Eh
Nuclear Repulsion	3417.27623676	Eh
Dispersion correction	-0.026583779	Eh

Report data

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