flupoxam_CONF486_octanol

Title:	flupoxam_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371776
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_CONF486_octanol
Cl	1.247916	-3.839025	1.369930
F	3.246583	1.545699	0.330254
F	4.197057	-0.040238	1.480934
F	5.314815	1.519537	-1.441592
F	6.273890	-0.066119	-0.340838
F	5.912558	1.836804	0.604098
O	2.165298	-0.899008	-0.093363
O	-7.254732	-0.776543	-0.708094
N	-3.243395	-0.335350	-0.139016
N	-4.489608	-0.783662	-0.265362
N	-4.404745	1.410218	-0.680162
N	-7.140305	1.435906	-1.190394
C	-2.187232	-1.220994	0.179342
C	0.081214	-1.950850	-0.186630
C	-1.000852	-1.153792	-0.532105
C	1.383757	-1.757779	-0.899634
C	-3.197322	0.996964	-0.378180
C	-2.337965	-2.127047	1.216595
C	-0.074468	-2.838533	0.874879
C	3.398185	-0.584336	-0.670546
C	-1.999468	1.836670	-0.305584
C	-1.276845	-2.948458	1.555997
C	4.037940	0.451214	0.230483
C	-5.154102	0.294649	-0.593245
C	-1.104671	1.738725	0.759592
C	-1.759878	2.754296	-1.325937
C	5.414283	0.944510	-0.245992
C	0.030241	2.532710	0.785722
C	-0.622160	3.546277	-1.294230
C	0.277714	3.431955	-0.243585
C	-6.620977	0.258866	-0.834306
H	-0.899222	-0.469469	-1.364413
H	1.895828	-2.711206	-1.071782
H	1.201771	-1.306697	-1.882197
H	-3.266817	-2.190599	1.767440
H	4.051914	-1.462297	-0.749512
H	3.282409	-0.168728	-1.679740
H	-1.385197	-3.654994	2.367267
H	-1.292449	1.052508	1.575352
H	-2.454310	2.837936	-2.152150
H	0.717068	2.453177	1.617621
H	-0.436544	4.249586	-2.095405
H	1.167611	4.047572	-0.223574
H	-6.569232	2.261828	-1.268185
H	-8.128860	1.524337	-1.365453

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	1.730537
F2	C23	1.354289
F3	C23	1.352949
F4	C27	1.330417
F5	C27	1.330147
F6	C27	1.329330
O7	C20	1.397200
O7	C16	1.413636
O8	C31	1.220511
N9	C13	1.414637
N9	N10	1.330411
N9	C17	1.354394
N10	C24	1.308363
N11	C24	1.346694
N11	C17	1.311428
N12	H44	1.007136
N12	H45	1.007823
N12	C31	1.334887
C13	C18	1.385477
C13	C15	1.384980
C14	C19	1.392487
C14	C16	1.497421
C14	C15	1.387632
C15	H32	1.082295
C16	H33	1.095844
C16	H34	1.096369
C17	C21	1.464661
C18	H35	1.081774
C18	C22	1.384155
C19	C22	1.386260
C20	H37	1.097546
C20	H36	1.097457
C20	C23	1.514432
C21	C25	1.394581
C21	C26	1.393040
C22	H38	1.081246
C23	C27	1.537755
C24	C31	1.486981
C25	H39	1.082413
C25	C28	1.385323
C26	C29	1.386593
C26	H40	1.082525
C28	H41	1.081718
C28	C30	1.389013
C29	H42	1.082117
C29	C30	1.388055
C30	H43	1.082267

Solvation input


CPCM Dielectric	-0.04671789Eh
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	-2061.57647915	Eh
Nuclear Repulsion	3292.26011042	Eh
Electronic Energy	-5353.83658957	Eh
One Electron Energy	-9382.14151365	Eh
Two Electron Energy	4028.30492408	Eh
Potential Energy	-4116.45922637	Eh
Kinetic Energy	2054.88274723	Eh
Virial Ratio	2.00325748
Dispersion correction	-0.023622150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.36364	38.19928	1.83565
y	6.61027	-5.33169	1.27858
z	-8.35826	7.01782	-1.34044
μ [Debye]			6.62876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57647915	Eh
Final Single Point Energy	-2061.6001013
CPCM Dielectric	-0.04671789	Eh
Nuclear Repulsion	3292.26011042	Eh
Dispersion correction	-0.023622150	Eh

Report data

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