Cyclaniliprole_CONF2_gas

Title:	Cyclaniliprole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348041
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_CONF2_gas
Br	-3.543533	2.109922	1.861268
Br	4.620821	0.189936	3.355170
Cl	-6.297203	-1.101245	-1.645008
Cl	3.422534	-0.451094	-1.598949
O	-0.336179	-0.550927	-2.021150
O	-0.693599	-1.386093	1.607755
N	-0.934414	-2.602233	-1.249899
N	-1.130654	0.615786	0.642956
N	1.899262	0.847301	0.662803
N	3.135171	0.954415	1.146485
N	0.748997	2.316596	-0.723305
C	0.283011	-4.006129	-2.850427
C	0.459824	-3.247539	-4.126271
C	1.550350	-4.149520	-3.634752
C	0.326876	-3.274467	-1.532554
C	0.675983	-4.198414	-0.375341
C	-1.117457	-1.287216	-1.449982
C	-2.408169	-0.751369	-0.895786
C	-2.364241	0.229909	0.095867
C	-3.615302	-1.177192	-1.420886
C	-3.560340	0.794909	0.523566
C	-4.791438	-0.591311	-0.979125
C	-4.777195	0.401301	-0.016424
C	-0.321480	-0.291801	1.245369
C	1.084698	0.119973	1.481367
C	1.853350	-0.251256	2.553763
C	1.652962	1.365255	-0.629114
C	3.109173	0.309376	2.285317
C	2.350359	0.877310	-1.729036
C	2.112846	1.459852	-2.961188
C	0.497916	2.851460	-1.907459
C	1.175184	2.471305	-3.052775
H	-0.400274	-4.850669	-2.874795
H	-0.110890	-3.559669	-4.990861
H	0.610278	-2.178162	-4.055815
H	2.446255	-3.687643	-3.236434
H	1.732950	-5.078054	-4.159108
H	1.092480	-2.496250	-1.597899
H	-0.059268	-4.999560	-0.266974
H	0.723948	-3.648181	0.564057
H	1.643186	-4.667786	-0.549850
H	-1.563815	-3.052833	-0.604443
H	-3.639660	-1.938247	-2.189346
H	-0.749477	1.524596	0.396895
H	-5.701779	0.849973	0.317577
H	1.545348	-0.839648	3.400075
H	2.639869	1.106159	-3.836278
H	-0.266318	3.617554	-1.937469
H	0.958033	2.940744	-4.001392

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	1.875897
Br2	C28	1.855783
Cl3	C22	1.723590
Cl4	C29	1.712057
O5	C17	1.216039
O6	C24	1.211310
N7	C17	1.342687
N7	H42	1.007869
N7	C15	1.456930
N8	H44	1.015765
N8	C24	1.356974
N8	C19	1.403547
N9	N10	1.331500
N9	C27	1.413503
N9	C25	1.364759
N10	C28	1.309080
N11	C27	1.315703
N11	C31	1.323383
C12	C13	1.494824
C12	C15	1.507993
C12	H33	1.086609
C12	C14	1.497289
C13	C14	1.498135
C13	H35	1.082205
C13	H34	1.081968
C14	H37	1.081881
C14	H36	1.083805
C15	H38	1.093637
C15	C16	1.521412
C16	H41	1.089149
C16	H40	1.089736
C16	H39	1.092782
C17	C18	1.503397
C18	C19	1.395784
C18	C20	1.383555
C19	C21	1.390253
C20	H43	1.081817
C20	C22	1.386256
C21	C23	1.388255
C22	C23	1.382850
C23	H45	1.080610
C24	C25	1.484112
C25	C26	1.370646
C26	H46	1.075785
C26	C28	1.401236
C27	C29	1.390784
C29	C30	1.383462
C30	C32	1.382257
C30	H47	1.081034
C31	C32	1.383820
C31	H48	1.082522
C32	H49	1.080464

Total SCF energy

	Value	Units
Total Energy	-7303.61819096	Eh
Nuclear Repulsion	4910.34588321	Eh
Electronic Energy	-12213.96407417	Eh
One Electron Energy	-19899.09976584	Eh
Two Electron Energy	7685.13569167	Eh
Potential Energy	-14593.62703969	Eh
Kinetic Energy	7290.00884873	Eh
Virial Ratio	2.00186685
Dispersion correction	-0.035794151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72323	5.06281	-0.66042
y	-48.78364	48.63223	-0.15141
z	-71.53223	70.02008	-1.51215
μ [Debye]			4.21178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61819096	Eh
Final Single Point Energy	-7303.65398511
Nuclear Repulsion	4910.34588321	Eh
Dispersion correction	-0.035794151	Eh

Report data

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