CHLORANTRANILIPROLE_1

Title:	CHLORANTRANILIPROLE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285703
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H15BrCl2N5O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
CHLORANTRANILIPROLE_1
Br	-3.349424	3.422956	-0.075260
Cl	7.009919	-1.324678	-0.076296
Cl	-5.049227	-1.187131	-1.136606
O	0.345556	-1.600713	0.887192
O	2.026401	2.391350	-0.577120
N	1.253228	-0.120281	-0.573393
N	-2.309794	-0.329934	0.183224
N	-3.213888	0.674564	0.166286
N	3.686954	2.777252	0.880927
N	-2.025679	-2.464703	1.060113
C	2.627092	-0.461822	-0.428178
C	3.082697	-1.756662	-0.664360
C	3.515428	0.577204	-0.117679
C	-1.019416	0.157816	0.028687
C	0.248525	-0.618721	0.140758
C	4.445320	-2.003994	-0.529410
C	4.870485	0.304403	-0.018830
C	2.172929	-2.867484	-1.101064
C	5.325353	-0.989607	-0.207374
C	-1.135410	1.509330	-0.104462
C	3.009249	1.985138	0.042549
C	-2.802934	-1.621794	0.368898
C	-2.522284	1.766545	-0.003673
C	-4.040839	-2.080246	-0.095355
C	-4.432730	-3.362947	0.264380
C	-2.373743	-3.715105	1.373258
C	-3.608322	-4.188871	1.012262
C	3.314757	4.164529	1.081328
H	1.129587	0.803534	-0.981968
H	4.827325	-3.000141	-0.709821
H	5.585680	1.093541	0.168546
H	2.728458	-3.606149	-1.675290
H	1.727851	-3.364844	-0.239813
H	1.362679	-2.492152	-1.726107
H	-0.338273	2.226952	-0.224850
H	4.415643	2.381608	1.445015
H	-5.395092	-3.717776	-0.080286
H	-1.635362	-4.292923	1.910035
H	-3.912206	-5.189682	1.280071
H	2.361892	4.244833	1.605403
H	3.222305	4.667309	0.120784
H	4.087860	4.652545	1.668405
H	-1.019732	-2.128834	1.227568

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C23	1.852831
Cl2	C19	1.722561
Cl3	C24	1.702558
O4	C15	1.237290
O5	C21	1.230849
N6	C11	1.423109
N6	C15	1.329617
N6	H29	1.017671
N7	C22	1.395193
N7	C14	1.388113
N7	N8	1.351551
N8	C23	1.303697
N9	C28	1.450251
N9	C21	1.337762
N9	H36	1.002854
N10	C22	1.338805
N10	C26	1.335183
N10	H43	1.073675
C11	C13	1.401829
C11	C12	1.392828
C12	C18	1.500771
C12	C16	1.391447
C13	C21	1.504715
C13	C17	1.385775
C14	C15	1.491055
C14	C20	1.363002
C16	C19	1.380995
C16	H30	1.082028
C17	C19	1.384527
C17	H31	1.081366
C18	H34	1.089981
C18	H33	1.089594
C18	H32	1.088106
C20	C23	1.414121
C20	H35	1.079306
C22	C24	1.399328
C24	C25	1.388636
C25	C27	1.386047
C25	H37	1.082053
C26	C27	1.370751
C26	H38	1.080375
C27	H39	1.079671
C28	H40	1.090438
C28	H41	1.088108
C28	H42	1.086512

Total SCF energy

	Value	Units
Total Energy	-4613.68138910	Eh
Nuclear Repulsion	3365.05840502	Eh
Electronic Energy	-7978.73979412	Eh
One Electron Energy	-13046.00126028	Eh
Two Electron Energy	5067.26146616	Eh
Potential Energy	-9217.72752254	Eh
Kinetic Energy	4604.04613344	Eh
Virial Ratio	2.00209278
Dispersion correction	-0.023748869	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	46.67266	-47.62367	-0.95101
y	-35.81161	32.86542	-2.94619
z	5.91070	-4.67234	1.23836
μ [Debye]			8.47528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4613.6813891	Eh
Final Single Point Energy	-4613.70515551
Nuclear Repulsion	3365.05840502	Eh
Zero point vibrational energy	0.31840203	Eh
Dispersion correction	-0.023748869	Eh


Total enthalpy	-4613.36038761	Eh
Final Gibbs free energy	-4613.4401765	Eh

Report data

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