Cyclaniliprole_CONF14_gas

Title:	Cyclaniliprole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348044
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_CONF14_gas
Br	-3.579380	1.411328	2.263162
Br	4.678467	-0.217947	3.324615
Cl	-6.165726	-0.787545	-2.052670
Cl	3.468920	0.427146	-1.653684
O	-0.173732	-0.083169	-2.020990
O	-0.464084	-1.799747	1.017850
N	-0.861169	-2.241702	-2.110923
N	-1.105210	0.359355	0.767339
N	1.872689	0.860781	0.866458
N	3.092850	0.964146	1.388715
N	0.557988	2.547395	-0.043938
C	-0.057957	-4.018961	-3.485537
C	0.837737	-5.194740	-3.699661
C	-0.356007	-5.324041	-2.804551
C	0.352243	-2.790206	-2.702944
C	1.433718	-3.013716	-1.652395
C	-0.994739	-0.946884	-1.778489
C	-2.300736	-0.606756	-1.112548
C	-2.305536	0.084547	0.101704
C	-3.488559	-0.895277	-1.763645
C	-3.527314	0.495269	0.625494
C	-4.689262	-0.459425	-1.225000
C	-4.721096	0.243773	-0.035528
C	-0.203567	-0.617597	1.042654
C	1.156842	-0.159981	1.420632
C	1.974481	-0.735544	2.358206
C	1.548454	1.700668	-0.223531
C	3.154180	0.018789	2.291862
C	2.259554	1.612771	-1.415184
C	1.925211	2.482729	-2.437540
C	0.221098	3.362777	-1.030344
C	0.890845	3.378894	-2.241348
H	-0.709784	-3.779322	-4.319870
H	0.812093	-5.678362	-4.667041
H	1.814737	-5.202184	-3.235536
H	-0.173253	-5.411855	-1.740442
H	-1.203691	-5.900741	-3.150360
H	0.719736	-2.044413	-3.410976
H	2.351876	-3.379860	-2.110561
H	1.121887	-3.719222	-0.882112
H	1.673785	-2.075433	-1.156812
H	-1.479929	-2.901751	-1.665207
H	-3.477722	-1.425242	-2.706546
H	-0.809953	1.328189	0.842450
H	-5.662513	0.578161	0.376508
H	1.746226	-1.572598	2.994226
H	2.455451	2.438927	-3.378504
H	-0.609423	4.030700	-0.840613
H	0.597587	4.066016	-3.022093

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	1.877187
Br2	C28	1.856360
Cl3	C22	1.724136
Cl4	C29	1.710308
O5	C17	1.216085
O6	C24	1.210770
N7	C17	1.343468
N7	H42	1.008559
N7	C15	1.457297
N8	C24	1.357643
N8	C19	1.399776
N8	H44	1.015607
N9	C25	1.364368
N9	N10	1.331251
N9	C27	1.413724
N10	C28	1.308868
N11	C31	1.323382
N11	C27	1.315379
C12	H33	1.085549
C12	C14	1.501935
C12	C13	1.493510
C12	C15	1.513458
C13	H35	1.081664
C13	H34	1.081837
C13	C14	1.497653
C14	H37	1.082005
C14	H36	1.083254
C15	C16	1.524204
C15	H38	1.092047
C16	H41	1.087938
C16	H40	1.090098
C16	H39	1.089491
C17	C18	1.504923
C18	C19	1.397258
C18	C20	1.384953
C19	C21	1.391327
C20	H43	1.081685
C20	C22	1.386288
C21	C23	1.387557
C22	C23	1.382152
C23	H45	1.080673
C24	C25	1.484248
C25	C26	1.370712
C26	H46	1.075770
C26	C28	1.401824
C27	C29	1.390477
C29	C30	1.383410
C30	H47	1.080965
C30	C32	1.382576
C31	C32	1.383962
C31	H48	1.082536
C32	H49	1.080602

Total SCF energy

	Value	Units
Total Energy	-7303.61707547	Eh
Nuclear Repulsion	4882.77578052	Eh
Electronic Energy	-12186.39285599	Eh
One Electron Energy	-19844.14600751	Eh
Two Electron Energy	7657.75315152	Eh
Potential Energy	-14593.61344034	Eh
Kinetic Energy	7289.99636488	Eh
Virial Ratio	2.00186841
Dispersion correction	-0.035310514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80788	6.99060	-0.81728
y	-40.06495	40.16119	0.09624
z	-76.64757	74.99145	-1.65613
μ [Debye]			4.70058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61707547	Eh
Final Single Point Energy	-7303.65238598
Nuclear Repulsion	4882.77578052	Eh
Dispersion correction	-0.035310514	Eh

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