Cyclaniliprole_CONF4_gas

Title:	Cyclaniliprole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348033
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF4_gas
Br	-3.530241	1.887043	1.936806
Br	4.661962	0.348859	3.468471
Cl	-6.074365	-1.056101	-1.944255
Cl	3.626943	0.370591	-1.552495
O	-0.085714	-0.339408	-1.973075
O	-0.424827	-1.515682	1.309640
N	-0.766343	-2.481567	-1.676094
N	-1.046862	0.572806	0.687231
N	1.921547	1.110517	0.823238
N	3.128076	1.283148	1.360388
N	0.628774	2.640055	-0.358818
C	0.151123	-4.522774	-2.570316
C	-0.537927	-4.768541	-3.874697
C	0.908199	-5.122940	-3.711805
C	0.461390	-3.112399	-2.139459
C	1.559085	-3.078774	-1.082871
C	-0.907401	-1.148618	-1.587390
C	-2.222198	-0.701217	-1.009533
C	-2.240029	0.192077	0.063594
C	-3.402342	-1.102912	-1.612180
C	-3.466219	0.689577	0.492708
C	-4.608206	-0.581349	-1.170804
C	-4.652981	0.323997	-0.127031
C	-0.158819	-0.345780	1.144572
C	1.192821	0.163151	1.482914
C	1.986544	-0.287694	2.504668
C	1.632714	1.789955	-0.382377
C	3.166248	0.457666	2.375200
C	2.390504	1.551020	-1.523980
C	2.085649	2.266867	-2.668395
C	0.322602	3.308681	-1.459454
C	1.037281	3.167426	-2.635883
H	-0.093011	-5.199016	-1.754506
H	-1.260168	-5.571838	-3.936460
H	-0.785942	-3.906676	-4.481767
H	1.643549	-4.504823	-4.212208
H	1.180690	-6.168262	-3.656183
H	0.794790	-2.544050	-3.011994
H	1.832872	-2.057109	-0.827357
H	2.450531	-3.583268	-1.456540
H	1.240221	-3.579924	-0.168725
H	-1.394898	-3.047175	-1.127619
H	-3.380913	-1.791652	-2.446083
H	-0.752780	1.542504	0.614959
H	-5.598655	0.725867	0.207733
H	1.741585	-1.040090	3.233522
H	2.652568	2.102678	-3.573968
H	-0.521599	3.983273	-1.394402
H	0.767955	3.735963	-3.514468

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	C21	1.877084
Br2	C28	1.855867
Cl3	C22	1.724308
Cl4	C29	1.709680
O5	C17	1.216036
O6	C24	1.211065
N7	C17	1.343324
N7	H42	1.007878
N7	C15	1.456017
N8	H44	1.015885
N8	C24	1.357049
N8	C19	1.399116
N9	N10	1.331932
N9	C27	1.413707
N9	C25	1.365180
N10	C28	1.308710
N11	C31	1.323708
N11	C27	1.315721
C12	H33	1.087405
C12	C13	1.495527
C12	C15	1.507004
C12	C14	1.495447
C13	H35	1.082985
C13	H34	1.082004
C13	C14	1.497803
C14	H37	1.081685
C14	H36	1.083149
C15	C16	1.523956
C15	H38	1.093386
C16	H41	1.090178
C16	H39	1.088139
C16	H40	1.090330
C17	C18	1.504253
C18	C19	1.396386
C18	C20	1.384660
C19	C21	1.391110
C20	H43	1.081765
C20	C22	1.385983
C21	C23	1.387851
C22	C23	1.382432
C23	H45	1.080678
C24	C25	1.483380
C25	C26	1.370124
C26	H46	1.075794
C26	C28	1.401437
C27	C29	1.390896
C29	C30	1.383857
C30	H47	1.080934
C30	C32	1.382440
C31	C32	1.383728
C31	H48	1.082581
C32	H49	1.080594

Total SCF energy

	Value	Units
Total Energy	-7303.61873606	Eh
Nuclear Repulsion	4873.82751141	Eh
Electronic Energy	-12177.44624747	Eh
One Electron Energy	-19826.26798580	Eh
Two Electron Energy	7648.82173833	Eh
Potential Energy	-14593.62903939	Eh
Kinetic Energy	7290.01030333	Eh
Virial Ratio	2.00186672
Dispersion correction	-0.034964705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84247	6.10353	-0.73894
y	-48.78411	48.65669	-0.12742
z	-74.68223	73.04963	-1.63260
μ [Debye]			4.56650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61873606	Eh
Final Single Point Energy	-7303.65370076
Nuclear Repulsion	4873.82751141	Eh
Dispersion correction	-0.034964705	Eh

Report data

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