Cyhalothrin_gamma_CONF172_gas

Title:	Cyhalothrin_gamma_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456132
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF172_gas
Cl	-4.189168	3.376625	-2.090638
F	-2.698868	4.784451	-4.295346
F	-2.816100	2.672541	-4.674828
F	-0.923007	3.571824	-4.176961
O	-0.067754	-0.364025	0.208211
O	0.821392	1.333255	-0.946966
O	3.227701	-3.632404	3.159177
N	-0.587924	-3.450226	-0.866302
C	-0.819883	3.180072	0.927637
C	-1.794440	2.799916	-0.148039
C	-0.988668	1.720613	0.581865
C	0.441781	3.943669	0.605458
C	-1.425319	3.590864	2.250713
C	-1.556967	3.087375	-1.564768
C	0.025524	0.927980	-0.142096
C	-2.505041	3.340057	-2.459479
C	0.809365	-1.284183	-0.441456
C	-2.229822	3.595963	-3.911219
C	2.041827	-1.546306	0.388017
C	0.019689	-2.495871	-0.669652
C	2.019275	-2.500398	1.398505
C	3.186306	-0.799491	0.146696
C	3.161847	-2.722242	2.155671
C	4.314056	-1.016193	0.924927
C	4.311351	-1.974906	1.921133
C	2.316016	-4.654713	3.213787
C	1.531830	-4.772409	4.349288
C	2.214145	-5.575890	2.179940
C	0.637066	-5.828177	4.451194
C	1.307113	-6.617328	2.287823
C	0.517018	-6.748052	3.421310
H	-2.837890	2.812037	0.143206
H	-1.569877	1.135318	1.284162
H	0.218483	5.011237	0.582103
H	1.186650	3.779272	1.385182
H	0.900413	3.676198	-0.340490
H	-1.673510	4.653104	2.243466
H	-2.339034	3.039708	2.476357
H	-0.722574	3.416220	3.066711
H	-0.536693	3.084306	-1.921152
H	1.105494	-0.893774	-1.419330
H	1.121471	-3.078300	1.580970
H	3.197133	-0.055194	-0.637937
H	5.211329	-0.440246	0.743146
H	5.193892	-2.157199	2.519926
H	1.628473	-4.045818	5.145290
H	2.834965	-5.477903	1.298476
H	0.025636	-5.924803	5.338462
H	1.220245	-7.331599	1.480175
H	-0.188209	-7.564161	3.499827

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724432
F2	C18	1.334189
F3	C18	1.333990
F4	C18	1.333779
O5	C15	1.341899
O5	C17	1.427619
O6	C15	1.202277
O7	C26	1.370864
O7	C23	1.356376
N8	C20	1.148328
C9	C12	1.509528
C9	C13	1.511897
C9	C11	1.509327
C9	C10	1.500453
C10	H32	1.083401
C10	C11	1.531967
C10	C14	1.464973
C11	H33	1.083326
C11	C15	1.476811
C12	H34	1.090921
C12	H35	1.090791
C12	H36	1.084759
C13	H37	1.090874
C13	H39	1.090965
C13	H38	1.090671
C14	H40	1.080730
C14	C16	1.327856
C16	C18	1.499594
C17	H41	1.093777
C17	C19	1.508541
C17	C20	1.464189
C19	C22	1.387732
C19	C21	1.389923
C21	H42	1.083197
C21	C23	1.388519
C22	C24	1.387236
C22	H43	1.081547
C23	C25	1.390999
C24	C25	1.382593
C24	H44	1.081600
C25	H45	1.081972
C26	C27	1.384977
C26	C28	1.388447
C27	H46	1.082078
C27	C29	1.387672
C28	C30	1.385258
C28	H47	1.082588
C29	C31	1.386089
C29	H48	1.081863
C30	C31	1.387851
C30	H49	1.081677
C31	H50	1.081455

Total SCF energy

	Value	Units
Total Energy	-1928.16449879	Eh
Nuclear Repulsion	3076.08940194	Eh
Electronic Energy	-5004.25390073	Eh
One Electron Energy	-8759.27612226	Eh
Two Electron Energy	3755.02222153	Eh
Potential Energy	-3849.84055868	Eh
Kinetic Energy	1921.67605989	Eh
Virial Ratio	2.00337645
Dispersion correction	-0.024290739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.47061	-23.67912	0.79149
y	-19.65987	20.15162	0.49176
z	41.90894	-40.10285	1.80608
μ [Debye]			5.16567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16449879	Eh
Final Single Point Energy	-1928.18878953
Nuclear Repulsion	3076.08940194	Eh
Dispersion correction	-0.024290739	Eh

Report data

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