Indoxacarb_CONF286_water

Title:	Indoxacarb_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346653
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_CONF286_water
Cl	-5.377690	1.213361	-1.025016
F	-2.971812	3.205334	2.941969
F	-2.322036	1.355645	2.048352
F	-2.346162	3.155002	0.884243
O	0.566330	-3.161549	0.436520
O	-0.301753	-4.806997	-1.432498
O	-1.045346	-3.132337	-2.713857
O	4.296971	-1.739794	0.195143
O	4.678760	2.167400	0.217910
O	5.349211	0.490189	-1.106052
O	-0.868281	2.971605	2.540336
N	1.132045	-0.769970	-0.785783
N	2.118706	-1.583538	-0.341228
N	3.378016	0.360862	0.052956
C	-0.406561	-2.664794	-0.441197
C	-1.791275	-2.465626	0.215388
C	-0.035996	-1.263501	-0.858801
C	-2.294144	-1.208636	-0.444349
C	-1.257816	-0.505318	-1.057993
C	-0.606042	-3.552906	-1.673280
C	1.858359	-2.997065	-0.098242
C	-3.575900	-0.693265	-0.426842
C	-1.472934	0.731771	-1.644531
C	-3.784111	0.539153	-1.032431
C	-2.755745	1.254691	-1.636222
C	3.329605	-1.043541	-0.024085
C	-0.490826	-5.747512	-2.497930
C	2.337000	1.082547	0.710535
C	4.558215	0.980915	-0.339808
C	1.892205	0.655297	1.951000
C	1.738455	2.171732	0.089578
C	0.803620	1.274472	2.547701
C	0.676431	2.817352	0.695025
C	0.205206	2.342162	1.909120
C	5.804282	2.957877	-0.177906
C	-2.101531	2.668735	2.102367
H	-2.457358	-3.319987	0.096355
H	-1.653672	-2.299511	1.287104
H	2.564216	-3.373953	0.635847
H	1.986407	-3.555274	-1.030777
H	-4.388599	-1.225410	0.049585
H	-0.665298	1.279153	-2.111920
H	-2.955116	2.212139	-2.097151
H	-1.543742	-5.827860	-2.764165
H	0.091257	-5.470475	-3.375594
H	-0.139275	-6.700842	-2.116731
H	2.372158	-0.175258	2.453112
H	2.077622	2.503061	-0.882680
H	0.438975	0.932798	3.507107
H	0.221390	3.672148	0.213755
H	6.740635	2.475243	0.098528
H	5.792141	3.154689	-1.249020
H	5.708448	3.894720	0.361928

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	1.730348
F2	C36	1.322974
F3	C36	1.332571
F4	C36	1.334214
O5	C21	1.407965
O5	C15	1.401310
O6	C27	1.433688
O6	C20	1.312750
O7	C20	1.205266
O8	C26	1.211869
O9	C29	1.316559
O9	C35	1.431197
O10	C29	1.205660
O11	C36	1.343299
O11	C34	1.395352
N12	N13	1.353891
N12	C17	1.270128
N13	C26	1.363251
N13	C21	1.457697
N14	C29	1.389820
N14	C26	1.407347
N14	C28	1.427219
C15	C17	1.508421
C15	C16	1.545382
C15	C20	1.531850
C16	H38	1.093208
C16	H37	1.089848
C16	C18	1.506039
C17	C19	1.451676
C18	C22	1.381598
C18	C19	1.394701
C19	C23	1.385890
C21	H40	1.094356
C21	H39	1.085894
C22	C24	1.388864
C22	H41	1.081961
C23	H42	1.081830
C23	C25	1.385322
C24	C25	1.390717
C25	H43	1.081162
C27	H45	1.088974
C27	H46	1.085237
C27	H44	1.089022
C28	C31	1.389305
C28	C30	1.385330
C30	H47	1.082725
C30	C32	1.387244
C31	H48	1.081711
C31	C33	1.382493
C32	C34	1.380524
C32	H49	1.081743
C33	C34	1.386321
C33	H50	1.081369
C35	H52	1.089113
C35	H51	1.089086
C35	H53	1.085486

Solvation input


CPCM Dielectric	-0.06061658Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.37682810	Eh
Nuclear Repulsion	4450.64699092	Eh
Electronic Energy	-6750.02381903	Eh
One Electron Energy	-12016.11460902	Eh
Two Electron Energy	5266.09078999	Eh
Potential Energy	-4591.05850168	Eh
Kinetic Energy	2291.68167357	Eh
Virial Ratio	2.00335786
Dispersion correction	-0.035156050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.70344	-28.64437	-0.94092
y	-20.04286	19.56075	-0.48211
z	-10.54802	11.07262	0.52460
μ [Debye]			2.99995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3768281	Eh
Final Single Point Energy	-2299.41198415
CPCM Dielectric	-0.06061658	Eh
Nuclear Repulsion	4450.64699092	Eh
Dispersion correction	-0.035156050	Eh

Report data

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