Cyantraniliprole_CONF4_gas

Title:	Cyantraniliprole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348081
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_CONF4_gas
Br	4.653245	-0.356345	0.764781
Cl	1.365292	2.629572	3.666541
O	-1.459878	0.954979	0.386566
O	0.443771	-1.211197	-3.292694
N	-0.963580	-0.795998	-0.990836
N	0.971126	0.216068	1.845521
N	2.275622	0.130913	2.095019
N	-0.313670	0.205877	-4.866806
N	-0.892073	-0.543087	2.973333
N	-6.236083	-0.583106	-5.208681
C	-2.076350	-0.723284	-1.836130
C	-3.374972	-0.802931	-1.317078
C	-1.864733	-0.613300	-3.221260
C	0.672079	-0.043276	0.548858
C	-4.440624	-0.741553	-2.205134
C	-0.697309	0.102681	-0.000209
C	-2.948838	-0.589920	-4.082820
C	-4.241294	-0.638848	-3.576028
C	-3.649775	-1.013022	0.140366
C	-0.475032	-0.571267	-3.779351
C	1.863935	-0.287228	-0.085126
C	0.056271	0.364669	2.907491
C	2.817249	-0.156598	0.939590
C	0.167248	1.416105	3.814140
C	-0.760350	1.482100	4.840455
C	-5.351458	-0.610863	-4.472348
C	-1.789701	-0.463030	3.940346
C	-1.758684	0.526844	4.908409
C	0.965489	0.340748	-5.522885
H	-0.185093	-1.324832	-1.362264
H	-5.450772	-0.807384	-1.821853
H	-2.802364	-0.560392	-5.154416
H	-4.598236	-1.532168	0.272690
H	-2.870067	-1.606007	0.616803
H	-3.702395	-0.064166	0.672259
H	2.034402	-0.488838	-1.130004
H	-1.040144	0.858182	-5.104264
H	-0.704725	2.284434	5.563023
H	-2.557884	-1.226416	3.947386
H	-2.499785	0.555098	5.694391
H	1.434055	-0.633938	-5.637451
H	1.649498	0.984874	-4.966882
H	0.810752	0.767070	-6.511453

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	1.855084
Cl2	C24	1.711607
O3	C16	1.207277
O4	C20	1.220879
N5	C11	1.399309
N5	H30	1.011764
N5	C16	1.363769
N6	N7	1.330868
N6	C22	1.409547
N6	C14	1.355737
N7	C23	1.308067
N8	C29	1.443911
N8	C20	1.346309
N8	H37	1.004815
N9	C22	1.314425
N9	C27	1.321839
N10	C26	1.151311
C11	C13	1.405512
C11	C12	1.400778
C12	C15	1.388533
C12	C19	1.497931
C13	C17	1.384961
C13	C20	1.498166
C14	C21	1.371849
C14	C16	1.482566
C15	C18	1.389112
C15	H31	1.082422
C17	H32	1.081963
C17	C18	1.389127
C18	C26	1.427108
C19	H34	1.089297
C19	H33	1.089312
C19	H35	1.089039
C21	C23	1.405672
C21	H36	1.077718
C22	C24	1.392784
C24	C25	1.384961
C25	H38	1.081175
C25	C28	1.383403
C27	C28	1.384904
C27	H39	1.083011
C28	H40	1.080646
C29	H42	1.091744
C29	H43	1.087640
C29	H41	1.087517

Total SCF energy

	Value	Units
Total Energy	-4245.93396456	Eh
Nuclear Repulsion	3283.03547647	Eh
Electronic Energy	-7528.96944103	Eh
One Electron Energy	-12397.98782046	Eh
Two Electron Energy	4869.01837943	Eh
Potential Energy	-8482.71771118	Eh
Kinetic Energy	4236.78374662	Eh
Virial Ratio	2.00215971
Dispersion correction	-0.024072198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.23322	64.06541	-0.16781
y	-2.86662	3.22357	0.35695
z	-25.94982	26.18791	0.23809
μ [Debye]			1.17104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93396456	Eh
Final Single Point Energy	-4245.95803676
Nuclear Repulsion	3283.03547647	Eh
Dispersion correction	-0.024072198	Eh

Report data

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