Cyantraniliprole_CONF32_gas

Title:	Cyantraniliprole_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348084
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14BrClN6O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Cyantraniliprole_CONF32_gas
Br	4.831554	-0.654325	0.773593
Cl	0.832897	-0.835566	4.413990
O	-1.462828	-0.544210	0.751390
O	-0.112604	1.142958	-3.408390
N	-0.648496	-0.639885	-1.379277
N	1.155617	0.253297	1.617927
N	2.456585	0.238960	1.882388
N	-1.917305	2.476239	-3.582931
N	-0.308346	2.017060	1.932961
N	-6.500713	-1.298410	-4.693284
C	-1.878925	-0.781809	-2.031280
C	-2.717054	-1.867743	-1.747627
C	-2.244407	0.164880	-3.002227
C	0.857963	-0.325506	0.429611
C	-3.919206	-1.965965	-2.434128
C	-0.537085	-0.502864	-0.023956
C	-3.437947	0.024865	-3.689919
C	-4.286186	-1.036351	-3.399163
C	-2.338469	-2.946557	-0.780756
C	-1.320790	1.293742	-3.341663
C	2.049463	-0.759307	-0.098373
C	0.283097	0.973231	2.465352
C	2.999532	-0.374214	0.860160
C	0.092294	0.574979	3.783948
C	-0.748239	1.339700	4.575195
C	-5.513252	-1.183393	-4.112447
C	-1.128736	2.732722	2.682807
C	-1.372683	2.439969	4.014807
C	-1.147943	3.658031	-3.894951
H	0.083758	-0.229471	-1.947915
H	-4.574494	-2.803256	-2.231782
H	-3.706418	0.721957	-4.472817
H	-2.590310	-2.669279	0.241885
H	-2.862610	-3.870673	-1.019588
H	-1.269064	-3.153934	-0.809394
H	2.215955	-1.302354	-1.012873
H	-2.882704	2.587710	-3.327804
H	-0.919314	1.063418	5.606291
H	-1.604060	3.579266	2.203005
H	-2.039715	3.055995	4.601072
H	-0.452055	3.457090	-4.706382
H	-0.574973	4.012425	-3.036488
H	-1.827684	4.445224	-4.211025

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	C23	1.855333
Cl2	C24	1.713208
O3	C16	1.208251
O4	C20	1.219386
N5	H30	1.013896
N5	C16	1.366778
N5	C11	1.399716
N6	C22	1.413409
N6	C14	1.354882
N6	N7	1.327653
N7	C23	1.309856
N8	H37	1.004744
N8	C20	1.346232
N8	C29	1.444267
N9	C22	1.312564
N9	C27	1.321923
N10	C26	1.151382
C11	C12	1.400775
C11	C13	1.404470
C12	C19	1.497333
C12	C15	1.387840
C13	C17	1.384580
C13	C20	1.497536
C14	C21	1.373544
C14	C16	1.477612
C15	H31	1.082313
C15	C18	1.389298
C17	H32	1.082101
C17	C18	1.389326
C18	C26	1.426915
C19	H35	1.089703
C19	H33	1.089083
C19	H34	1.088924
C21	H36	1.076536
C21	C23	1.403465
C22	C24	1.390578
C24	C25	1.384690
C25	H38	1.081091
C25	C28	1.383675
C27	H39	1.082949
C27	C28	1.385438
C28	H40	1.080799
C29	H41	1.087685
C29	H42	1.091260
C29	H43	1.087025

Total SCF energy

	Value	Units
Total Energy	-4245.93399488	Eh
Nuclear Repulsion	3280.58176396	Eh
Electronic Energy	-7526.51575884	Eh
One Electron Energy	-12393.06157636	Eh
Two Electron Energy	4866.54581752	Eh
Potential Energy	-8482.72357397	Eh
Kinetic Energy	4236.78957909	Eh
Virial Ratio	2.00215834
Dispersion correction	-0.023155920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.45525	66.96521	-0.49004
y	15.58394	-14.31594	1.26800
z	-26.34111	26.90861	0.56750
μ [Debye]			3.74432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93399488	Eh
Final Single Point Energy	-4245.9571508
Nuclear Repulsion	3280.58176396	Eh
Dispersion correction	-0.023155920	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License