CHLORANTRANILIPROLE_5

Title:	CHLORANTRANILIPROLE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285699
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_5
Br	-3.755443	3.338068	-0.272754
Cl	6.840782	-0.945767	0.297723
Cl	-1.628885	-2.602283	-1.766719
O	0.052093	-1.507425	0.928453
O	1.694653	2.488325	-0.618896
N	1.065781	-0.068003	-0.550124
N	-2.438300	-0.354706	0.171433
N	-3.368320	0.611014	0.108520
N	3.313536	3.027182	0.834209
N	-3.652418	-1.757364	1.531683
C	2.441199	-0.330925	-0.315407
C	2.968168	-1.616980	-0.423782
C	3.264851	0.770135	-0.037065
C	-1.237873	0.202646	-0.043090
C	0.041834	-0.576568	0.156780
C	4.331668	-1.784897	-0.206553
C	4.626343	0.572646	0.140392
C	2.128424	-2.797349	-0.811486
C	5.148938	-0.706184	0.070600
C	-1.419486	1.562089	-0.262627
C	2.688912	2.157473	0.031904
C	-2.862641	-1.692087	0.484170
C	-2.781626	1.782278	-0.146409
C	-2.522529	-2.773734	-0.314027
C	-2.981494	-4.018292	0.090080
C	-4.109985	-2.947668	1.898688
C	-3.774688	-4.108446	1.218340
C	2.874425	4.403057	0.954540
H	0.933349	0.851861	-0.962903
H	4.766116	-2.772516	-0.287290
H	5.295653	1.406746	0.300301
H	2.753577	-3.592508	-1.212189
H	1.577821	-3.182675	0.045966
H	1.397926	-2.520614	-1.571442
H	-0.650107	2.298371	-0.439187
H	4.048425	2.696921	1.431296
H	-2.727709	-4.894366	-0.491045
H	-4.760390	-2.967299	2.763640
H	-4.146837	-5.065933	1.554752
H	1.918551	4.468549	1.475783
H	2.759214	4.844428	-0.033325
H	3.622190	4.961535	1.510941
H	-4.324138	0.400339	0.359064

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	1.839773
Cl2	C19	1.723752
Cl3	C24	1.714150
O4	C15	1.209165
O5	C21	1.233513
N6	C11	1.419857
N6	C15	1.344180
N6	H29	1.016895
N7	C22	1.437518
N7	N8	1.342204
N7	C14	1.340778
N8	C23	1.334563
N8	H43	1.010319
N9	C28	1.449252
N9	C21	1.337999
N9	H36	1.002820
N10	C26	1.326983
N10	C22	1.313504
C11	C13	1.402929
C11	C12	1.394051
C12	C18	1.499585
C12	C16	1.390869
C13	C21	1.503718
C13	C17	1.387139
C14	C15	1.511546
C14	C20	1.388980
C16	C19	1.381436
C16	H30	1.081968
C17	C19	1.383251
C17	H31	1.081328
C18	H34	1.089836
C18	H33	1.089433
C18	H32	1.087960
C20	C23	1.384708
C20	H35	1.079458
C22	C24	1.386634
C24	C25	1.386678
C25	C27	1.382120
C25	H37	1.081489
C26	C27	1.386616
C26	H38	1.082383
C27	H39	1.080948
C28	H40	1.090724
C28	H41	1.088099
C28	H42	1.086569

Total SCF energy

	Value	Units
Total Energy	-4613.67227898	Eh
Nuclear Repulsion	3407.60631728	Eh
Electronic Energy	-8021.27859626	Eh
One Electron Energy	-13130.22535433	Eh
Two Electron Energy	5108.94675807	Eh
Potential Energy	-9217.70502930	Eh
Kinetic Energy	4604.03275031	Eh
Virial Ratio	2.00209371
Dispersion correction	-0.025114610	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.74301	-42.45678	-2.71377
y	-29.22501	29.06744	-0.15757
z	8.71331	-8.09873	0.61458
μ [Debye]			7.08387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4613.67227898	Eh
Final Single Point Energy	-4613.69743171
Nuclear Repulsion	3407.60631728	Eh
Zero point vibrational energy	0.31867238	Eh
Dispersion correction	-0.025114610	Eh


Total enthalpy	-4613.35189286	Eh
Final Gibbs free energy	-4613.43266408	Eh

Report data

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