Cyantraniliprole_CONF24_gas

Title:	Cyantraniliprole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348088
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_CONF24_gas
Br	4.707287	-1.014229	1.782092
Cl	0.069571	2.680657	0.308690
O	-1.518815	-0.264256	1.058581
O	0.460600	-0.134105	-3.152205
N	-0.537885	-1.118605	-0.818433
N	1.106272	0.414048	2.017588
N	2.374370	0.347640	2.403064
N	-1.086060	1.193883	-4.099955
N	0.021267	1.122141	3.937759
N	-6.092938	-2.127621	-4.530058
C	-1.707189	-1.319170	-1.558236
C	-2.723428	-2.154188	-1.074719
C	-1.827201	-0.705839	-2.817290
C	0.829972	-0.427662	0.990429
C	-3.856850	-2.328608	-1.855325
C	-0.530277	-0.579327	0.437340
C	-2.957780	-0.927164	-3.586667
C	-3.984682	-1.726589	-3.100908
C	-2.602879	-2.907812	0.213388
C	-0.711822	0.135138	-3.357681
C	2.000925	-1.085465	0.702895
C	0.244206	1.333363	2.663822
C	2.917006	-0.552787	1.621038
C	-0.288622	2.414936	1.968386
C	-1.117354	3.286526	2.650627
C	-5.151051	-1.950802	-3.891766
C	-0.758143	1.963638	4.596131
C	-1.359641	3.056550	3.993843
C	-0.113862	2.090628	-4.680584
H	0.292553	-0.980373	-1.384783
H	-4.647957	-2.975277	-1.498349
H	-3.040689	-0.504360	-4.579264
H	-3.226378	-3.800333	0.189838
H	-1.576840	-3.225255	0.397544
H	-2.914160	-2.299543	1.061584
H	2.172751	-1.855615	-0.029523
H	-2.048218	1.482052	-4.079089
H	-1.554615	4.132681	2.139260
H	-0.912112	1.752046	5.647065
H	-2.000678	3.716354	4.561247
H	-0.620727	2.749674	-5.381521
H	0.645367	1.530077	-5.222081
H	0.387265	2.699327	-3.925721

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	1.855794
Cl2	C24	1.718575
O3	C16	1.209305
O4	C20	1.220363
N5	C16	1.366691
N5	H30	1.014637
N5	C11	1.398144
N6	N7	1.327055
N6	C22	1.416304
N6	C14	1.356419
N7	C23	1.310262
N8	H37	1.004602
N8	C29	1.444455
N8	C20	1.346093
N9	C22	1.310432
N9	C27	1.322517
N10	C26	1.151448
C11	C13	1.405630
C11	C12	1.401351
C12	C19	1.497231
C12	C15	1.387232
C13	C17	1.385328
C13	C20	1.497777
C14	C16	1.476207
C14	C21	1.373503
C15	H31	1.082341
C15	C18	1.389333
C17	H32	1.082075
C17	C18	1.389090
C18	C26	1.426935
C19	H34	1.089697
C19	H35	1.089185
C19	H33	1.088990
C21	C23	1.402119
C21	H36	1.076611
C22	C24	1.391883
C24	C25	1.382721
C25	C28	1.384132
C25	H38	1.081051
C27	H39	1.083023
C27	C28	1.385282
C28	H40	1.080841
C29	H41	1.087459
C29	H43	1.091541
C29	H42	1.088056

Total SCF energy

	Value	Units
Total Energy	-4245.93309779	Eh
Nuclear Repulsion	3326.67897925	Eh
Electronic Energy	-7572.61207705	Eh
One Electron Energy	-12485.01204951	Eh
Two Electron Energy	4912.39997246	Eh
Potential Energy	-8482.71248861	Eh
Kinetic Energy	4236.77939082	Eh
Virial Ratio	2.00216053
Dispersion correction	-0.024117677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.69978	61.23919	-0.46059
y	8.19762	-6.74139	1.45623
z	-28.45810	28.23262	-0.22548
μ [Debye]			3.92425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93309779	Eh
Final Single Point Energy	-4245.95721547
Nuclear Repulsion	3326.67897925	Eh
Dispersion correction	-0.024117677	Eh

Report data

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