Indoxacarb_CONF225_water

Title:	Indoxacarb_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346664
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_CONF225_water
Cl	-5.884465	-4.125227	1.090054
F	1.350145	8.320445	0.438428
F	0.348236	6.751216	1.514277
F	0.059095	6.938614	-0.599699
O	1.503434	-3.024969	1.812084
O	-0.007362	-4.374890	-1.078784
O	1.912566	-4.964648	-0.091364
O	3.408008	0.173514	0.133950
O	0.851569	-0.745946	-2.241647
O	-0.445461	1.082304	-2.095270
O	2.057952	6.309827	0.153755
N	0.211449	-1.114563	0.354377
N	1.557781	-1.056295	0.497565
N	1.445889	0.869459	-0.828151
C	0.412194	-3.454279	1.040833
C	-0.651481	-4.222196	1.860504
C	-0.336263	-2.239779	0.567151
C	-1.950862	-3.692021	1.314214
C	-1.756647	-2.516107	0.592311
C	0.879396	-4.348258	-0.110652
C	2.342031	-2.135050	1.125874
C	-3.223799	-4.202925	1.484163
C	-2.817031	-1.818638	0.034834
C	-4.279659	-3.504332	0.912125
C	-4.095519	-2.325118	0.195714
C	2.223773	-0.013966	-0.056862
C	0.269392	-5.197647	-2.220324
C	1.586039	2.258617	-0.580400
C	0.508760	0.430060	-1.751806
C	1.767771	3.141524	-1.637007
C	1.556427	2.727844	0.725754
C	1.889838	4.497907	-1.388974
C	1.716088	4.079496	0.983378
C	1.867352	4.948984	-0.081465
C	-0.112016	-1.419098	-3.055144
C	0.964947	7.057348	0.371312
H	-0.559759	-5.305808	1.787656
H	-0.544577	-3.954471	2.914747
H	3.007972	-1.703224	1.869544
H	2.941429	-2.634477	0.359133
H	-3.394746	-5.115129	2.040183
H	-2.653448	-0.908330	-0.527993
H	-4.943075	-1.812086	-0.237117
H	0.338395	-6.247118	-1.937535
H	-0.569028	-5.058785	-2.894808
H	1.189753	-4.886122	-2.711558
H	1.818376	2.779677	-2.655304
H	1.404903	2.044753	1.552070
H	2.029019	5.191309	-2.207521
H	1.722188	4.437186	2.003774
H	0.334876	-2.374229	-3.313358
H	-1.042012	-1.585645	-2.511591
H	-0.314578	-0.860619	-3.967986

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	1.729905
F2	C36	1.322231
F3	C36	1.334323
F4	C36	1.333240
O5	C15	1.403545
O5	C21	1.402172
O6	C27	1.434097
O6	C20	1.313137
O7	C20	1.203224
O8	C26	1.214072
O9	C29	1.319262
O9	C35	1.429478
O10	C29	1.205789
O11	C36	1.341931
O11	C34	1.394113
N12	C17	1.269398
N12	N13	1.355178
N13	C26	1.355502
N13	C21	1.474291
N14	C26	1.407278
N14	C29	1.387235
N14	C28	1.418021
C15	C20	1.530815
C15	C16	1.546920
C15	C17	1.503188
C16	H38	1.092947
C16	H37	1.089924
C16	C18	1.505958
C17	C19	1.447232
C18	C22	1.382127
C18	C19	1.393426
C19	C23	1.386239
C21	H40	1.093891
C21	H39	1.087656
C22	H41	1.081895
C22	C24	1.389280
C23	C25	1.384535
C23	H42	1.082679
C24	C25	1.392012
C25	H43	1.081155
C27	H44	1.089092
C27	H45	1.084970
C27	H46	1.088771
C28	C30	1.388874
C28	C31	1.388196
C30	H47	1.081861
C30	C32	1.384267
C31	H48	1.082761
C31	C33	1.385217
C32	C34	1.383313
C32	H49	1.081756
C33	H50	1.081290
C33	C34	1.383033
C35	H51	1.085662
C35	H53	1.089133
C35	H52	1.089991

Solvation input


CPCM Dielectric	-0.05720938Eh
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	-2299.37910477	Eh
Nuclear Repulsion	4204.86971744	Eh
Electronic Energy	-6504.24882222	Eh
One Electron Energy	-11523.39894619	Eh
Two Electron Energy	5019.15012397	Eh
Potential Energy	-4591.06950291	Eh
Kinetic Energy	2291.69039814	Eh
Virial Ratio	2.00335504
Dispersion correction	-0.032869965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.04874	-8.46863	-1.41989
y	-41.05498	37.82956	-3.22543
z	-12.63987	11.81326	-0.82662
μ [Debye]			9.20073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37910477	Eh
Final Single Point Energy	-2299.41197474
CPCM Dielectric	-0.05720938	Eh
Nuclear Repulsion	4204.86971744	Eh
Dispersion correction	-0.032869965	Eh

Report data

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