flupoxam_CONF49_octanol

Title:	flupoxam_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371774
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_CONF49_octanol
Cl	1.272201	-3.827806	2.004118
F	4.290671	-1.412704	-1.255432
F	3.861443	-0.155416	-2.984351
F	4.265061	2.079973	-1.273498
F	5.933024	0.780522	-1.681574
F	4.949997	0.691719	0.226564
O	2.185878	0.087857	0.157829
O	-5.784322	-0.518806	-2.813863
N	-2.814381	-0.123054	-0.050893
N	-3.689898	-0.553922	-0.956433
N	-4.046763	1.600956	-0.493701
N	-6.199593	1.639442	-2.255943
C	-1.821556	-1.007519	0.438031
C	0.493308	-1.487853	0.890905
C	-0.488902	-0.628473	0.416006
C	1.949681	-1.092813	0.886002
C	-3.039408	1.180657	0.235008
C	-2.208831	-2.246987	0.918022
C	0.087990	-2.726480	1.382067
C	2.330917	-0.061837	-1.226509
C	-2.302911	1.998546	1.199438
C	-1.241248	-3.114045	1.392325
C	3.789102	-0.211011	-1.634069
C	-4.408329	0.512007	-1.197146
C	-2.026825	3.324386	0.869538
C	-1.910768	1.502202	2.441904
C	4.751083	0.856762	-1.075440
C	-1.348356	4.137423	1.762963
C	-1.234232	2.321218	3.332010
C	-0.946421	3.636453	2.993562
C	-5.530807	0.487198	-2.171088
H	-0.213416	0.340483	0.021457
H	2.277481	-0.896859	1.910438
H	2.556787	-1.925169	0.519603
H	-3.250719	-2.536956	0.928077
H	1.783825	-0.923196	-1.626882
H	1.925068	0.828441	-1.710158
H	-1.526083	-4.085017	1.773619
H	-2.334695	3.716013	-0.091384
H	-2.147028	0.486312	2.730817
H	-1.131364	5.163208	1.495448
H	-0.936662	1.930769	4.296258
H	-0.414611	4.271421	3.690251
H	-5.950279	2.434363	-1.690766
H	-6.979652	1.727992	-2.887461

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	1.732692
F2	C23	1.356099
F3	C23	1.353361
F4	C27	1.331048
F5	C27	1.330487
F6	C27	1.327411
O7	C20	1.399942
O7	C16	1.407127
O8	C31	1.220440
N9	C17	1.353528
N9	C13	1.416696
N9	N10	1.331232
N10	C24	1.307781
N11	C17	1.312415
N11	C24	1.345873
N12	H44	1.006718
N12	H45	1.007546
N12	C31	1.334969
C13	C18	1.384433
C13	C15	1.385687
C14	C19	1.392738
C14	C16	1.509007
C14	C15	1.388812
C15	H32	1.081867
C16	H34	1.093454
C16	H33	1.093307
C17	C21	1.463385
C18	H35	1.081533
C18	C22	1.383102
C19	C22	1.384625
C20	H37	1.091432
C20	C23	1.521401
C20	H36	1.096151
C21	C25	1.393883
C21	C26	1.394222
C22	H38	1.081343
C23	C27	1.541951
C24	C31	1.486316
C25	C28	1.385481
C25	H39	1.082371
C26	C29	1.385921
C26	H40	1.082276
C28	H41	1.082074
C28	C30	1.388127
C29	C30	1.388245
C29	H42	1.082022
C30	H43	1.082304

Solvation input


CPCM Dielectric	-0.04349938Eh
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	-2061.57645981	Eh
Nuclear Repulsion	3278.16421706	Eh
Electronic Energy	-5339.74067687	Eh
One Electron Energy	-9353.36023987	Eh
Two Electron Energy	4013.61956300	Eh
Potential Energy	-4116.45626416	Eh
Kinetic Energy	2054.87980435	Eh
Virial Ratio	2.00325890
Dispersion correction	-0.023205593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.73567	38.89494	0.15926
y	12.71436	-11.05002	1.66435
z	12.55979	-10.59282	1.96697
μ [Debye]			6.56177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57645981	Eh
Final Single Point Energy	-2061.59966541
CPCM Dielectric	-0.04349938	Eh
Nuclear Repulsion	3278.16421706	Eh
Dispersion correction	-0.023205593	Eh

Report data

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