Indoxacarb_CONF358_octanol

Title:	Indoxacarb_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClF3N3O7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Indoxacarb_CONF358_octanol
Cl	-4.231898	-4.345893	4.239748
F	-0.238246	6.794543	-1.959037
F	1.411098	8.176677	-2.037425
F	1.007359	7.060994	-0.237692
O	1.439533	-3.664960	-0.661134
O	-1.960944	-4.196023	-1.486068
O	-0.108468	-4.926987	-2.500832
O	2.742473	-0.023368	-1.834150
O	0.444434	1.541838	1.705135
O	1.735093	-0.287415	1.829939
O	1.867346	6.076468	-2.040305
N	0.078506	-1.360150	-0.099978
N	1.197356	-1.344239	-0.858525
N	1.484873	0.861090	-0.141378
C	0.079901	-3.806930	-0.374807
C	-0.208364	-4.739294	0.825836
C	-0.469748	-2.485222	0.104419
C	-1.372791	-4.066796	1.505416
C	-1.509303	-2.744226	1.085377
C	-0.661914	-4.366186	-1.594202
C	1.672668	-2.562283	-1.500167
C	-2.207429	-4.579752	2.480009
C	-2.461799	-1.904155	1.637276
C	-3.170021	-3.733859	3.017442
C	-3.306443	-2.410234	2.612607
C	1.883694	-0.173077	-0.993273
C	-2.792488	-4.758580	-2.507060
C	1.580601	2.194737	-0.626157
C	1.247169	0.621984	1.212878
C	2.433437	3.098802	-0.007056
C	0.826484	2.584375	-1.723257
C	2.508181	4.403448	-0.462232
C	0.914768	3.882631	-2.201161
C	1.745612	4.779692	-1.554195
C	0.154482	1.470065	3.102130
C	1.021125	7.002302	-1.569356
H	-0.405545	-5.772741	0.538518
H	0.664202	-4.742174	1.484781
H	2.746000	-2.491493	-1.654871
H	1.183344	-2.678299	-2.472391
H	-2.112296	-5.602730	2.820270
H	-2.558659	-0.876625	1.311456
H	-4.067896	-1.781034	3.052953
H	-2.681619	-5.841815	-2.551919
H	-3.812274	-4.511108	-2.227559
H	-2.568254	-4.325661	-3.481521
H	3.045680	2.790749	0.831331
H	0.161170	1.879956	-2.205811
H	3.174034	5.109446	0.016046
H	0.340678	4.183958	-3.067402
H	-0.507129	2.306358	3.308948
H	-0.353132	0.538156	3.351626
H	1.058157	1.568435	3.703318

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	C24	1.730954
F2	C36	1.334553
F3	C36	1.322998
F4	C36	1.333028
O5	C21	1.405071
O5	C15	1.396688
O6	C20	1.314583
O6	C27	1.431908
O7	C20	1.201157
O8	C26	1.211193
O9	C29	1.316371
O9	C35	1.428572
O10	C29	1.202431
O11	C34	1.390234
O11	C36	1.339795
N12	C17	1.268128
N12	N13	1.351840
N13	C26	1.364125
N13	C21	1.456454
N14	C28	1.422248
N14	C29	1.395595
N14	C26	1.397957
C15	C17	1.509531
C15	C16	1.547237
C15	C20	1.532965
C16	C18	1.506643
C16	H37	1.090617
C16	H38	1.093430
C17	C19	1.452596
C18	C22	1.381874
C18	C19	1.394367
C19	C23	1.384760
C21	H40	1.094585
C21	H39	1.086732
C22	H41	1.082272
C22	C24	1.389587
C23	C25	1.385933
C23	H42	1.082293
C24	C25	1.390858
C25	H43	1.081484
C27	H46	1.089621
C27	H45	1.085968
C27	H44	1.089818
C28	C30	1.388506
C28	C31	1.387133
C30	C32	1.383789
C30	H47	1.082881
C31	H48	1.082454
C31	C33	1.386238
C32	C34	1.383999
C32	H49	1.081916
C33	C34	1.383324
C33	H50	1.082012
C35	H51	1.086227
C35	H52	1.090126
C35	H53	1.089831

Solvation input


CPCM Dielectric	-0.04653726Eh
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	-2299.38734692	Eh
Nuclear Repulsion	4149.07267920	Eh
Electronic Energy	-6448.46002612	Eh
One Electron Energy	-11412.74440678	Eh
Two Electron Energy	4964.28438066	Eh
Potential Energy	-4591.09973568	Eh
Kinetic Energy	2291.71238876	Eh
Virial Ratio	2.00334901
Dispersion correction	-0.030368566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43925	-0.00227	-2.44151
y	-33.28042	32.49433	-0.78608
z	0.57867	0.29185	0.87052
μ [Debye]			6.88481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38734692	Eh
Final Single Point Energy	-2299.41771549
CPCM Dielectric	-0.04653726	Eh
Nuclear Repulsion	4149.0726792	Eh
Dispersion correction	-0.030368566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License