Cyclaniliprole_CONF29_water

Title:	Cyclaniliprole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348003
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_CONF29_water
Br	-2.820628	2.806400	0.032667
Br	3.734565	0.871491	3.881227
Cl	-6.199801	-0.942162	-2.120007
Cl	1.360238	2.810477	-1.390978
O	-1.363471	-2.594887	1.096222
O	0.208766	-0.391382	-1.191806
N	-1.280871	-3.183834	-1.095147
N	-1.075669	0.324458	0.529019
N	2.522376	0.535365	0.209305
N	3.461909	0.726774	1.129746
N	3.713766	-0.358256	-1.569548
C	1.107991	-3.735789	-1.053919
C	1.829094	-3.320080	0.190828
C	2.222923	-4.579250	-0.520798
C	-0.306022	-4.265686	-0.996109
C	-0.570660	-5.263549	-2.112703
C	-1.674675	-2.420114	-0.076788
C	-2.603887	-1.299701	-0.452417
C	-2.298962	0.013513	-0.087238
C	-3.797190	-1.593214	-1.093628
C	-3.220593	1.016240	-0.377275
C	-4.702778	-0.575500	-1.344827
C	-4.433218	0.732427	-0.986864
C	0.107098	0.062288	-0.064484
C	1.294241	0.357677	0.757481
C	1.455431	0.430533	2.119324
C	2.888869	0.578778	-1.160119
C	2.826385	0.663013	2.276308
C	2.418197	1.591806	-1.986828
C	2.816616	1.598297	-3.311750
C	4.107837	-0.345832	-2.836256
C	3.680890	0.607552	-3.744592
H	1.329890	-3.166610	-1.952189
H	2.496919	-2.470397	0.134472
H	1.313826	-3.419462	1.137270
H	1.965961	-5.523426	-0.055003
H	3.157208	-4.593646	-1.066862
H	-0.460223	-4.764451	-0.036130
H	-1.577498	-5.676163	-2.049482
H	0.135665	-6.090477	-2.048802
H	-0.451826	-4.799375	-3.094067
H	-1.514324	-2.872992	-2.028580
H	-4.030161	-2.612074	-1.372140
H	-1.087202	0.771949	1.436486
H	-5.149093	1.515161	-1.196645
H	0.705023	0.308732	2.883601
H	2.467073	2.366283	-3.988143
H	4.788540	-1.130979	-3.138171
H	4.018186	0.578381	-4.770663

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	1.879547
Br2	C28	1.855807
Cl3	C22	1.725231
Cl4	C29	1.720312
O5	C17	1.226110
O6	C24	1.219429
N7	C15	1.459638
N7	C17	1.332443
N7	H42	1.011148
N8	H44	1.011868
N8	C24	1.349043
N8	C19	1.404601
N9	C27	1.418282
N9	N10	1.329124
N9	C25	1.356608
N10	C28	1.312464
N11	C31	1.326648
N11	C27	1.313819
C12	C14	1.496235
C12	H33	1.086321
C12	C13	1.497397
C12	C15	1.511147
C13	C14	1.499007
C13	H34	1.082186
C13	H35	1.082188
C14	H36	1.083726
C14	H37	1.082258
C15	H38	1.092751
C15	C16	1.520706
C16	H41	1.092087
C16	H40	1.089398
C16	H39	1.089940
C17	C18	1.503282
C18	C19	1.396734
C18	C20	1.386100
C19	C21	1.392475
C20	H43	1.081628
C20	C22	1.385255
C21	C23	1.386581
C22	C23	1.382560
C23	H45	1.081276
C24	C25	1.473835
C25	C26	1.373283
C26	H46	1.077992
C26	C28	1.399359
C27	C29	1.389678
C29	C30	1.383545
C30	C32	1.384159
C30	H47	1.081430
C31	H48	1.082111
C31	C32	1.384305
C32	H49	1.080482

Solvation input


CPCM Dielectric	-0.05319712Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-7303.64866372	Eh
Nuclear Repulsion	4883.83328212	Eh
Electronic Energy	-12187.48194584	Eh
One Electron Energy	-19847.79538260	Eh
Two Electron Energy	7660.31343676	Eh
Potential Energy	-14593.55989167	Eh
Kinetic Energy	7289.91122795	Eh
Virial Ratio	2.00188444
Dispersion correction	-0.034005026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91688	-7.11892	-1.20204
y	-75.66983	75.69735	0.02751
z	-51.94941	49.18477	-2.76464
μ [Debye]			7.66296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64866372	Eh
Final Single Point Energy	-7303.68266875
CPCM Dielectric	-0.05319712	Eh
Nuclear Repulsion	4883.83328212	Eh
Dispersion correction	-0.034005026	Eh

Report data

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