Cypermethrin_theta_CONF34_gas

Title:	Cypermethrin_theta_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421589
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF34_gas
Cl	2.328143	0.184617	-1.427001
Cl	4.532157	-0.250219	0.382041
O	-1.842682	-1.788674	-0.152309
O	-2.094019	-1.850977	2.067581
O	-0.841590	3.187667	-0.674495
N	-3.855853	-1.455981	-2.748160
C	0.551791	-3.645876	0.263121
C	0.989716	-2.225071	0.072061
C	-0.032559	-2.563547	1.147043
C	-0.256477	-4.296296	-0.834637
C	1.462471	-4.627955	0.963114
C	2.316081	-1.733995	0.462850
C	-1.415286	-2.046408	1.099674
C	2.959109	-0.729010	-0.121219
C	-3.093926	-1.131619	-0.269333
C	-2.986309	0.337268	0.065207
C	-3.506647	-1.320047	-1.662359
C	-1.941203	1.085636	-0.459238
C	-3.928590	0.932425	0.889527
C	-1.846922	2.432285	-0.147173
C	-3.834166	2.284651	1.179427
C	-2.789646	3.038714	0.669968
C	0.420252	3.067669	-0.167775
C	0.718322	2.369796	0.995092
C	1.425581	3.714294	-0.877089
C	2.033231	2.322556	1.437483
C	2.729199	3.661958	-0.417237
C	3.043146	2.963964	0.740694
H	0.575357	-1.747139	-0.806749
H	0.333674	-2.572083	2.167315
H	0.415202	-4.835865	-1.503850
H	-0.817530	-3.589593	-1.439448
H	-0.959834	-5.021561	-0.421798
H	2.211533	-5.016934	0.271724
H	0.883831	-5.473442	1.337525
H	1.987429	-4.197988	1.815494
H	2.824336	-2.219049	1.286730
H	-3.843848	-1.603235	0.374307
H	-1.196670	0.636097	-1.105707
H	-4.731763	0.341745	1.310724
H	-4.569307	2.750930	1.821031
H	-2.700283	4.092338	0.898993
H	-0.054651	1.865504	1.559395
H	1.175841	4.254136	-1.781111
H	2.263166	1.773403	2.340993
H	3.507891	4.165820	-0.974446
H	4.064346	2.915958	1.091335

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	C14	1.714030
Cl2	C14	1.719590
O3	C15	1.418107
O3	C13	1.347797
O4	C13	1.198214
O5	C20	1.363585
O5	C23	1.365068
N6	C17	1.148646
C7	C8	1.498989
C7	C11	1.511227
C7	C9	1.514668
C7	C10	1.510436
C8	H29	1.082783
C8	C12	1.467350
C8	C9	1.521578
C9	H30	1.084045
C9	C13	1.477028
C10	H33	1.091401
C10	H32	1.086281
C10	H31	1.090932
C11	H34	1.091063
C11	H36	1.089497
C11	H35	1.090805
C12	H37	1.082764
C12	C14	1.328389
C15	C16	1.510340
C15	H38	1.095024
C15	C17	1.465048
C16	C19	1.386221
C16	C18	1.388288
C18	C20	1.385546
C18	H39	1.083668
C19	C21	1.386172
C19	H40	1.082311
C20	C22	1.387157
C21	H41	1.081436
C21	C22	1.385345
C22	H42	1.081925
C23	C24	1.388572
C23	C25	1.389941
C24	C26	1.388138
C24	H43	1.081774
C25	H44	1.082153
C25	C27	1.383338
C26	H45	1.082021
C26	C28	1.384503
C27	H46	1.081998
C27	C28	1.388007
C28	H47	1.080788

Total SCF energy

	Value	Units
Total Energy	-2050.65658730	Eh
Nuclear Repulsion	2964.92526890	Eh
Electronic Energy	-5015.58185620	Eh
One Electron Energy	-8705.20269053	Eh
Two Electron Energy	3689.62083433	Eh
Potential Energy	-4095.20977287	Eh
Kinetic Energy	2044.55318556	Eh
Virial Ratio	2.00298520
Dispersion correction	-0.029981132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12030	9.68587	0.56557
y	-12.69092	12.21683	-0.47409
z	8.66338	-7.50250	1.16087
μ [Debye]			3.49648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6565873	Eh
Final Single Point Energy	-2050.68656844
Nuclear Repulsion	2964.9252689	Eh
Dispersion correction	-0.029981132	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License