Cyclaniliprole_CONF22_gas

Title:	Cyclaniliprole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348039
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF22_gas
Br	-2.698503	2.770586	-1.852821
Br	3.683438	4.214752	-0.030279
Cl	-6.173325	-1.446561	-2.306426
Cl	4.807336	-1.006615	0.605542
O	-1.911613	-1.550937	1.868416
O	0.219748	-0.908029	-0.651562
N	-1.643184	-3.119946	0.246200
N	-1.178528	0.790474	-0.078378
N	2.263241	0.699384	0.801157
N	3.205010	1.639082	0.867528
N	1.262766	-0.685069	2.328383
C	0.024027	-4.867659	0.180154
C	1.311618	-4.256474	-0.278155
C	1.324732	-5.352933	0.739420
C	-0.900062	-4.069965	1.061967
C	-1.843184	-4.966596	1.852311
C	-2.029018	-1.917114	0.719246
C	-2.753922	-1.067326	-0.291855
C	-2.368335	0.244705	-0.573620
C	-3.913442	-1.588859	-0.846770
C	-3.189518	1.009776	-1.402892
C	-4.717930	-0.798580	-1.649212
C	-4.370482	0.510069	-1.927465
C	0.040157	0.206683	-0.221268
C	1.165194	1.111405	0.121749
C	1.425520	2.387464	-0.303949
C	2.337194	-0.449984	1.611498
C	2.716594	2.647055	0.193619
C	3.463607	-1.268682	1.634216
C	3.450017	-2.348067	2.502685
C	1.235645	-1.735026	3.130458
C	2.321887	-2.584221	3.270570
H	-0.476712	-5.539811	-0.512897
H	1.661348	-4.476942	-1.277901
H	1.527427	-3.247175	0.048620
H	1.562927	-5.092071	1.763580
H	1.677279	-6.332162	0.443823
H	-0.288539	-3.498961	1.766264
H	-2.474621	-5.553182	1.183358
H	-2.489260	-4.378543	2.503160
H	-1.276271	-5.660568	2.473754
H	-1.532925	-3.194024	-0.752444
H	-4.206976	-2.604658	-0.619668
H	-1.214387	1.697652	0.359000
H	-5.000290	1.122085	-2.557256
H	0.810899	3.019067	-0.922701
H	4.308921	-3.002621	2.557081
H	0.315136	-1.892531	3.677851
H	2.285021	-3.418478	3.957211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.882547
Br2	C28	1.855422
Cl3	C22	1.723364
Cl4	C29	1.712442
O5	C17	1.211801
O6	C24	1.208300
N7	C15	1.456105
N7	H42	1.007440
N7	C17	1.348868
N8	C24	1.358831
N8	H44	1.007749
N8	C19	1.399560
N9	C27	1.408250
N9	N10	1.332053
N9	C25	1.355383
N10	C28	1.307178
N11	C27	1.312854
N11	C31	1.321541
C12	C15	1.505938
C12	H33	1.087588
C12	C13	1.497159
C12	C14	1.496697
C13	H35	1.082608
C13	C14	1.495946
C13	H34	1.081855
C14	H36	1.083370
C14	H37	1.081923
C15	C16	1.522521
C15	H38	1.093636
C16	H41	1.090495
C16	H40	1.089415
C16	H39	1.091006
C17	C18	1.506636
C18	C20	1.387232
C18	C19	1.396243
C19	C21	1.395481
C20	C22	1.384072
C20	H43	1.081474
C21	C23	1.385482
C22	C23	1.382283
C23	H45	1.080675
C24	C25	1.483877
C25	C26	1.370151
C26	C28	1.407776
C26	H46	1.076817
C27	C29	1.392691
C29	C30	1.385458
C30	C32	1.384952
C30	H47	1.081257
C31	H48	1.082490
C31	C32	1.385888
C32	H49	1.081120

Total SCF energy

	Value	Units
Total Energy	-7303.61655705	Eh
Nuclear Repulsion	4822.26085550	Eh
Electronic Energy	-12125.87741255	Eh
One Electron Energy	-19722.52400746	Eh
Two Electron Energy	7596.64659491	Eh
Potential Energy	-14593.60934463	Eh
Kinetic Energy	7289.99278758	Eh
Virial Ratio	2.00186883
Dispersion correction	-0.035319871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.91755	11.48207	-0.43548
y	-110.26939	108.99246	-1.27693
z	32.99002	-33.04042	-0.05041
μ [Debye]			3.43164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61655705	Eh
Final Single Point Energy	-7303.65187692
Nuclear Repulsion	4822.2608555	Eh
Dispersion correction	-0.035319871	Eh

Report data

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