Cyantraniliprole_CONF27_gas

Title:	Cyantraniliprole_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348086
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_CONF27_gas
Br	4.314078	2.191524	0.883310
Cl	0.544102	1.114347	4.516710
O	-1.621508	0.077725	0.761354
O	0.373167	-1.148587	-3.302168
N	-0.787346	0.367424	-1.346243
N	1.117130	0.152964	1.711849
N	2.340244	0.592241	1.988068
N	-0.929330	-2.944288	-3.678115
N	0.241791	-1.962129	2.057753
N	-6.399005	-0.781180	-4.930901
C	-1.968328	0.130001	-2.054522
C	-3.111033	0.908188	-1.823713
C	-1.977615	-0.872957	-3.039606
C	0.668251	0.585091	0.508169
C	-4.251506	0.637413	-2.566224
C	-0.697748	0.304726	0.017180
C	-3.122884	-1.096169	-3.785818
C	-4.270125	-0.352399	-3.540812
C	-3.125380	2.055787	-0.861901
C	-0.735896	-1.655419	-3.339887
C	1.664774	1.370568	-0.017204
C	0.509212	-0.785951	2.575557
C	2.672149	1.330588	0.958681
C	0.236039	-0.452591	3.898467
C	-0.327459	-1.425377	4.706949
C	-5.448952	-0.585418	-4.310244
C	-0.317542	-2.882086	2.824912
C	-0.611133	-2.664737	4.161405
C	0.172585	-3.816037	-4.010511
H	0.059196	0.179885	-1.873035
H	-5.139484	1.234727	-2.404209
H	-3.126554	-1.828951	-4.581819
H	-3.343395	1.724373	0.152396
H	-2.165908	2.571914	-0.838182
H	-3.883971	2.781279	-1.152159
H	1.661343	1.922032	-0.941731
H	-1.828192	-3.357547	-3.502967
H	-0.551923	-1.204254	5.741145
H	-0.532490	-3.834121	2.355659
H	-1.055930	-3.445056	4.762533
H	0.850371	-3.320363	-4.701388
H	-0.218912	-4.708529	-4.492638
H	0.743520	-4.114292	-3.129524

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	1.855484
Cl2	C24	1.712432
O3	C16	1.207749
O4	C20	1.219968
N5	C11	1.397407
N5	C16	1.367802
N5	H30	1.014551
N6	C22	1.413194
N6	N7	1.328634
N6	C14	1.355386
N7	C23	1.309563
N8	C20	1.346476
N8	H37	1.004695
N8	C29	1.443832
N9	C22	1.312642
N9	C27	1.322009
N10	C26	1.151581
C11	C12	1.401650
C11	C13	1.405845
C12	C15	1.387559
C12	C19	1.497422
C13	C20	1.498093
C13	C17	1.385026
C14	C21	1.373335
C14	C16	1.478387
C15	H31	1.082376
C15	C18	1.389207
C17	C18	1.389023
C17	H32	1.081943
C18	C26	1.426869
C19	H35	1.089059
C19	H34	1.089741
C19	H33	1.089112
C21	C23	1.403123
C21	H36	1.076510
C22	C24	1.391346
C24	C25	1.384733
C25	C28	1.383511
C25	H38	1.081129
C27	C28	1.385514
C27	H39	1.082946
C28	H40	1.080785
C29	H42	1.087317
C29	H41	1.087381
C29	H43	1.091357

Total SCF energy

	Value	Units
Total Energy	-4245.93395821	Eh
Nuclear Repulsion	3274.48286029	Eh
Electronic Energy	-7520.41681850	Eh
One Electron Energy	-12380.90706653	Eh
Two Electron Energy	4860.49024804	Eh
Potential Energy	-8482.71616553	Eh
Kinetic Energy	4236.78220732	Eh
Virial Ratio	2.00216007
Dispersion correction	-0.022995238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.07863	58.02866	-0.04997
y	-36.36755	35.00240	-1.36516
z	-28.02774	28.53966	0.51191
μ [Debye]			3.70807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93395821	Eh
Final Single Point Energy	-4245.95695345
Nuclear Repulsion	3274.48286029	Eh
Dispersion correction	-0.022995238	Eh

Report data

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