Cyantraniliprole_CONF34_gas

Title:	Cyantraniliprole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348083
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_CONF34_gas
Br	4.307192	2.227999	0.952368
Cl	0.113800	1.344939	4.312167
O	-1.564698	-0.057412	0.745318
O	0.445104	-1.060775	-3.361872
N	-0.754386	0.351585	-1.351191
N	1.114881	0.168074	1.738321
N	2.321072	0.631315	2.040239
N	-0.792377	-2.893412	-3.772606
N	0.386951	-1.982450	2.209452
N	-6.351896	-0.884858	-4.928358
C	-1.930965	0.092332	-2.059852
C	-3.098780	0.820797	-1.795847
C	-1.912126	-0.878972	-3.075547
C	0.692819	0.567587	0.515115
C	-4.234611	0.533063	-2.538963
C	-0.655481	0.243972	0.008153
C	-3.054838	-1.120870	-3.819941
C	-4.225780	-0.426570	-3.543471
C	-3.147184	1.932350	-0.793866
C	-0.645106	-1.606929	-3.404907
C	1.694153	1.354113	-0.001797
C	0.482581	-0.740431	2.620520
C	2.673350	1.349704	1.001846
C	0.012901	-0.301703	3.853202
C	-0.568333	-1.235005	4.694552
C	-5.402261	-0.676365	-4.311347
C	-0.185667	-2.869899	3.005412
C	-0.670834	-2.545568	4.262258
C	0.343598	-3.714498	-4.121435
H	0.095134	0.220084	-1.889764
H	-5.142178	1.092321	-2.351671
H	-3.039097	-1.828702	-4.638112
H	-3.344566	1.556553	0.209227
H	-2.207143	2.482500	-0.757620
H	-3.934339	2.639167	-1.052179
H	1.712342	1.882265	-0.939747
H	-1.674685	-3.344098	-3.606326
H	-0.944176	-0.932929	5.662178
H	-0.254509	-3.882163	2.626718
H	-1.123313	-3.300512	4.889560
H	0.962822	-3.948846	-3.254351
H	0.966724	-3.209751	-4.856211
H	-0.016797	-4.643439	-4.555567

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	1.855610
Cl2	C24	1.712384
O3	C16	1.208685
O4	C20	1.220121
N5	C16	1.367179
N5	C11	1.397766
N5	H30	1.014415
N6	C22	1.415436
N6	N7	1.326892
N6	C14	1.354245
N7	C23	1.310894
N8	H37	1.004607
N8	C29	1.444404
N8	C20	1.346079
N9	C22	1.311767
N9	C27	1.322501
N10	C26	1.151511
C11	C12	1.401482
C11	C13	1.405497
C12	C15	1.387488
C12	C19	1.497284
C13	C17	1.385073
C13	C20	1.497912
C14	C16	1.476364
C14	C21	1.374224
C15	C18	1.389248
C15	H31	1.082370
C17	C18	1.389098
C17	H32	1.081979
C18	C26	1.426933
C19	H35	1.089004
C19	H34	1.089796
C19	H33	1.089210
C21	C23	1.402193
C21	H36	1.076581
C22	C24	1.390175
C24	C25	1.384469
C25	H38	1.081114
C25	C28	1.383821
C27	H39	1.082971
C27	C28	1.385727
C28	H40	1.080826
C29	H41	1.090959
C29	H42	1.087636
C29	H43	1.086870

Total SCF energy

	Value	Units
Total Energy	-4245.93414653	Eh
Nuclear Repulsion	3277.03539467	Eh
Electronic Energy	-7522.96954120	Eh
One Electron Energy	-12385.99595412	Eh
Two Electron Energy	4863.02641291	Eh
Potential Energy	-8482.71823232	Eh
Kinetic Energy	4236.78408579	Eh
Virial Ratio	2.00215967
Dispersion correction	-0.023129310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.84942	56.73826	-0.11115
y	-36.90374	35.60052	-1.30321
z	-28.31569	28.80186	0.48617
μ [Debye]			3.54677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93414653	Eh
Final Single Point Energy	-4245.95727584
Nuclear Repulsion	3277.03539467	Eh
Dispersion correction	-0.023129310	Eh

Report data

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