Indoxacarb_CONF191_gas

Title:	Indoxacarb_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346756
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_CONF191_gas
Cl	-5.689372	-4.574079	2.407368
F	2.316463	8.291002	0.433425
F	3.267336	6.894400	-0.900000
F	3.118884	6.438050	1.190333
O	1.543548	-3.041936	1.316597
O	1.650632	-4.737853	-0.737337
O	-0.378492	-4.119813	-1.445002
O	2.872286	0.397453	-0.373932
O	-0.088252	-0.582191	-2.264338
O	-1.297840	1.281149	-1.936441
O	1.263087	6.475697	-0.031722
N	-0.139404	-1.095868	0.395067
N	1.192476	-0.985177	0.191999
N	0.737424	1.018174	-0.937499
C	0.332282	-3.457416	0.754508
C	-0.453738	-4.412539	1.681380
C	-0.571564	-2.261671	0.638593
C	-1.871404	-3.910678	1.576969
C	-1.918121	-2.641116	1.006137
C	0.486340	-4.123947	-0.615331
C	2.161303	-2.015723	0.601242
C	-3.029611	-4.522061	2.016605
C	-3.113795	-1.951637	0.877562
C	-4.226137	-3.831989	1.872417
C	-4.278841	-2.558650	1.312790
C	1.692501	0.151972	-0.382419
C	1.894249	-5.411942	-1.969547
C	0.903612	2.410087	-0.709993
C	-0.330521	0.607506	-1.727217
C	1.195082	3.260069	-1.764906
C	0.756317	2.916242	0.571593
C	1.328393	4.619652	-1.545645
C	0.911725	4.271918	0.805138
C	1.188122	5.111096	-0.259093
C	-1.169856	-1.189685	-2.961008
C	2.477643	7.006990	0.169270
H	-0.344461	-5.464876	1.415397
H	-0.076966	-4.295582	2.700946
H	2.899682	-1.569821	1.265934
H	2.681024	-2.387764	-0.289284
H	-3.017314	-5.507133	2.463566
H	-3.136857	-0.962689	0.438197
H	-5.229343	-2.052721	1.218171
H	1.164059	-6.202011	-2.143306
H	1.869918	-4.719922	-2.811258
H	2.886670	-5.843542	-1.881335
H	1.316852	2.860166	-2.762224
H	0.507890	2.249924	1.387156
H	1.532617	5.288864	-2.369697
H	0.790045	4.676863	1.800323
H	-0.794971	-2.141895	-3.321222
H	-2.015455	-1.371920	-2.297704
H	-1.497866	-0.575742	-3.799243

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	1.725667
F2	C36	1.320774
F3	C36	1.334028
F4	C36	1.333211
O5	C21	1.395158
O5	C15	1.398475
O6	C27	1.425513
O6	C20	1.321871
O7	C20	1.198460
O8	C26	1.205083
O9	C29	1.327619
O9	C35	1.422767
O10	C29	1.197195
O11	C36	1.340827
O11	C34	1.385443
N12	C17	1.266951
N12	N13	1.351811
N13	C26	1.368608
N13	C21	1.472457
N14	C26	1.403778
N14	C28	1.420141
N14	C29	1.390255
C15	C17	1.503389
C15	C20	1.531162
C15	C16	1.545697
C16	C18	1.507496
C16	H38	1.093230
C16	H37	1.090918
C17	C19	1.446473
C18	C22	1.381489
C18	C19	1.392774
C19	C23	1.386200
C21	H40	1.096157
C21	H39	1.088966
C22	H41	1.081800
C22	C24	1.388763
C23	H42	1.082401
C23	C25	1.383915
C24	C25	1.391888
C25	H43	1.080912
C27	H45	1.089936
C27	H46	1.085799
C27	H44	1.089761
C28	C30	1.385736
C28	C31	1.385767
C30	H47	1.081385
C30	C32	1.383587
C31	C33	1.384396
C31	H48	1.082053
C32	H49	1.081024
C32	C34	1.384344
C33	H50	1.081286
C33	C34	1.383186
C35	H51	1.084895
C35	H53	1.089566
C35	H52	1.090055

Total SCF energy

	Value	Units
Total Energy	-2299.35508273	Eh
Nuclear Repulsion	4173.13567730	Eh
Electronic Energy	-6472.49076002	Eh
One Electron Energy	-11460.23507012	Eh
Two Electron Energy	4987.74431010	Eh
Potential Energy	-4591.17082934	Eh
Kinetic Energy	2291.81574662	Eh
Virial Ratio	2.00328968
Dispersion correction	-0.031903873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98743	1.01556	0.02813
y	-40.09299	37.43296	-2.66003
z	-12.88986	12.76229	-0.12757
μ [Debye]			6.76941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35508273	Eh
Final Single Point Energy	-2299.3869866
Nuclear Repulsion	4173.1356773	Eh
Dispersion correction	-0.031903873	Eh

Report data

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