Cypermethrin_theta_CONF133_gas

Title:	Cypermethrin_theta_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421662
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_CONF133_gas
Cl	3.518517	-4.592504	1.273973
Cl	2.643271	-6.920884	-0.186013
O	-1.875354	-1.307581	-0.403963
O	-0.112247	-0.875268	0.904980
O	-1.229087	4.155843	1.392267
N	-5.140280	-0.892582	-0.161643
C	1.372077	-2.104173	-1.612498
C	1.392297	-3.051034	-0.446732
C	0.081055	-2.446577	-0.893911
C	2.011070	-0.748684	-1.433174
C	1.509343	-2.643163	-3.016264
C	1.604995	-4.495816	-0.615370
C	-0.595522	-1.466831	-0.019438
C	2.473102	-5.230025	0.069744
C	-2.630535	-0.335817	0.307815
C	-2.304180	1.070000	-0.134816
C	-4.033581	-0.659041	0.037860
C	-1.872715	1.994457	0.798706
C	-2.425604	1.425364	-1.473773
C	-1.582679	3.295466	0.403818
C	-2.117242	2.717728	-1.858415
C	-1.698613	3.661491	-0.930423
C	-0.492302	5.271981	1.103410
C	-1.007472	6.505199	1.468899
C	0.763101	5.171523	0.518303
C	-0.253395	7.649558	1.253369
C	1.502737	6.323021	0.300660
C	0.999927	7.563958	0.666880
H	1.792129	-2.628089	0.468096
H	-0.594763	-3.088195	-1.448761
H	3.060158	-0.798979	-1.728358
H	1.972662	-0.392266	-0.406815
H	1.523641	-0.004844	-2.066218
H	2.559723	-2.806597	-3.261540
H	1.105474	-1.929260	-3.735470
H	0.985427	-3.586260	-3.166907
H	1.005723	-5.020602	-1.349287
H	-2.464320	-0.431787	1.385779
H	-1.754198	1.718323	1.838819
H	-2.766589	0.705444	-2.206553
H	-2.214912	3.007098	-2.896155
H	-1.477304	4.671526	-1.249047
H	-1.986458	6.561259	1.926401
H	1.161365	4.202197	0.246325
H	-0.652480	8.612348	1.543652
H	2.483761	6.247413	-0.149156
H	1.585168	8.458133	0.500619

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	1.717409
Cl2	C14	1.718538
O3	C13	1.345805
O3	C15	1.421707
O4	C13	1.199187
O5	C23	1.368230
O5	C20	1.357316
N6	C17	1.148532
C7	C10	1.509245
C7	C11	1.509937
C7	C9	1.516689
C7	C8	1.501987
C8	C12	1.470059
C8	H29	1.084278
C8	C9	1.511520
C9	H30	1.084556
C9	C13	1.477282
C10	H32	1.087162
C10	H31	1.090985
C10	H33	1.091618
C11	H34	1.090949
C11	H36	1.089318
C11	H35	1.090883
C12	C14	1.327424
C12	H37	1.083126
C15	C16	1.509553
C15	H38	1.094917
C15	C17	1.464885
C16	C18	1.382840
C16	C19	1.390623
C18	C20	1.390209
C18	H39	1.082650
C19	H40	1.082369
C19	C21	1.383200
C20	C22	1.388385
C21	C22	1.388203
C21	H41	1.081748
C22	H42	1.081975
C23	C24	1.385572
C23	C25	1.388697
C24	C26	1.387315
C24	H43	1.082065
C25	H44	1.082672
C25	C27	1.385777
C26	H45	1.081895
C26	C28	1.386403
C27	H46	1.081878
C27	C28	1.388114
C28	H47	1.081526

Total SCF energy

	Value	Units
Total Energy	-2050.66122728	Eh
Nuclear Repulsion	2667.75143498	Eh
Electronic Energy	-4718.41266226	Eh
One Electron Energy	-8110.68032409	Eh
Two Electron Energy	3392.26766182	Eh
Potential Energy	-4095.19263370	Eh
Kinetic Energy	2044.53140641	Eh
Virial Ratio	2.00299815
Dispersion correction	-0.023198842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81199	5.03771	1.22572
y	37.94104	-36.76376	1.17728
z	-15.65152	14.61129	-1.04023
μ [Debye]			5.06478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66122728	Eh
Final Single Point Energy	-2050.68442613
Nuclear Repulsion	2667.75143498	Eh
Dispersion correction	-0.023198842	Eh

Report data

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