Indoxacarb_CONF68_water

Title:	Indoxacarb_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346649
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_CONF68_water
Cl	-5.384382	0.993352	-1.207617
F	-2.512865	1.683345	1.741920
F	-2.455192	3.321683	0.362391
F	-3.160761	3.642426	2.368641
O	0.627607	-3.023260	0.877203
O	-0.169143	-4.893127	-0.796240
O	-0.976062	-3.406234	-2.257898
O	4.299495	-1.528015	0.632291
O	5.297974	0.444394	-0.925091
O	4.685180	2.336762	0.105409
O	-1.052481	3.328312	2.094466
N	1.168604	-0.793104	-0.635986
N	2.162374	-1.521802	-0.071093
N	3.331817	0.501449	0.148963
C	-0.343280	-2.653803	-0.062104
C	-1.735561	-2.396177	0.554374
C	0.009297	-1.311688	-0.653842
C	-2.254734	-1.250618	-0.272979
C	-1.225127	-0.611939	-0.964450
C	-0.520069	-3.688011	-1.178128
C	1.923048	-2.898873	0.338757
C	-3.548014	-0.770477	-0.340760
C	-1.461372	0.526785	-1.718477
C	-3.776002	0.362666	-1.110329
C	-2.756045	1.014492	-1.795042
C	3.332127	-0.901620	0.256233
C	-0.322950	-5.956688	-1.745621
C	2.241342	1.262952	0.663082
C	4.491527	1.185080	-0.197595
C	1.679968	2.274643	-0.105117
C	1.723496	0.964230	1.912840
C	0.582869	2.973223	0.362973
C	0.600167	1.635243	2.373580
C	0.043897	2.628554	1.592296
C	6.554533	1.021118	-1.294478
C	-2.269651	2.989517	1.641216
H	-2.384730	-3.271823	0.546646
H	-1.610093	-2.085450	1.594888
H	2.626957	-3.172188	1.118855
H	2.072397	-3.561907	-0.518678
H	-4.354502	-1.254552	0.193987
H	-0.660884	1.024394	-2.249441
H	-2.971295	1.893960	-2.385722
H	0.256901	-5.764909	-2.647280
H	0.054754	-6.848102	-1.255010
H	-1.371097	-6.099733	-2.004369
H	2.076148	2.503162	-1.085362
H	2.174973	0.196435	2.528473
H	0.156181	3.769434	-0.231432
H	0.180084	1.395594	3.341256
H	7.138862	1.291847	-0.416018
H	7.077830	0.249652	-1.850814
H	6.415381	1.894407	-1.929965

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	1.730351
F2	C36	1.332434
F3	C36	1.334224
F4	C36	1.322692
O5	C21	1.408390
O5	C15	1.400506
O6	C27	1.433926
O6	C20	1.311980
O7	C20	1.205500
O8	C26	1.212267
O9	C29	1.314619
O9	C35	1.431083
O10	C29	1.206517
O11	C36	1.342282
O11	C34	1.394231
N12	N13	1.355612
N12	C17	1.270134
N13	C21	1.456564
N13	C26	1.363851
N14	C26	1.407164
N14	C28	1.425953
N14	C29	1.390101
C15	C16	1.544300
C15	C20	1.531780
C15	C17	1.508555
C16	H38	1.093144
C16	H37	1.090062
C16	C18	1.505443
C17	C19	1.452559
C18	C19	1.395039
C18	C22	1.381196
C19	C23	1.386023
C21	H39	1.085699
C21	H40	1.094127
C22	H41	1.081992
C22	C24	1.388607
C23	C25	1.385604
C23	H42	1.081813
C24	C25	1.390691
C25	H43	1.081064
C27	H45	1.085347
C27	H46	1.089048
C27	H44	1.089034
C28	C31	1.385386
C28	C30	1.388809
C30	C32	1.382298
C30	H47	1.081693
C31	C33	1.387230
C31	H48	1.082749
C32	H49	1.081357
C32	C34	1.385829
C33	H50	1.081803
C33	C34	1.380763
C35	H53	1.088963
C35	H51	1.089232
C35	H52	1.085592

Solvation input


CPCM Dielectric	-0.05646595Eh
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	-2299.37638233	Eh
Nuclear Repulsion	4451.20018678	Eh
Electronic Energy	-6750.57656911	Eh
One Electron Energy	-12017.50094288	Eh
Two Electron Energy	5266.92437377	Eh
Potential Energy	-4591.07012496	Eh
Kinetic Energy	2291.69374263	Eh
Virial Ratio	2.00335238
Dispersion correction	-0.035221331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.72559	-30.87438	-0.14879
y	-26.30538	23.86974	-2.43564
z	-9.37255	8.88781	-0.48475
μ [Debye]			6.32366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37638233	Eh
Final Single Point Energy	-2299.41160366
CPCM Dielectric	-0.05646595	Eh
Nuclear Repulsion	4451.20018678	Eh
Dispersion correction	-0.035221331	Eh

Report data

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