Cypermethrin_theta_CONF31_gas

Title:	Cypermethrin_theta_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421601
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_CONF31_gas
Cl	3.572853	-3.603407	1.569254
Cl	3.301013	-5.846838	-0.225072
O	-1.863460	-1.017853	-0.293989
O	-0.161750	-0.173098	0.891402
O	-1.711389	4.565993	0.346874
N	-5.048252	-1.514524	0.459478
C	1.519125	-1.143734	-1.558430
C	1.645211	-2.130586	-0.436207
C	0.268626	-1.695651	-0.901755
C	1.967986	0.275436	-1.303525
C	1.764816	-1.589176	-2.980932
C	2.063511	-3.520384	-0.658612
C	-0.560679	-0.876071	0.003520
C	2.870695	-4.220452	0.129065
C	-2.780023	-0.218137	0.451319
C	-2.920971	1.152230	-0.165263
C	-4.045350	-0.954941	0.446490
C	-2.239985	2.219567	0.402775
C	-3.682951	1.334501	-1.313600
C	-2.319675	3.474557	-0.188748
C	-3.763936	2.592744	-1.885400
C	-3.080471	3.664300	-1.332910
C	-0.440951	4.474363	0.841870
C	-0.152379	5.214442	1.978951
C	0.549170	3.728754	0.214724
C	1.137238	5.212333	2.486498
C	1.832480	3.729939	0.738637
C	2.134726	4.470246	1.871899
H	1.949626	-1.698191	0.509989
H	-0.290542	-2.405199	-1.501134
H	1.859816	0.578250	-0.265155
H	1.402221	0.975687	-1.921738
H	3.020478	0.374376	-1.574191
H	1.301885	-0.889997	-3.678579
H	1.359714	-2.576260	-3.199642
H	2.834330	-1.615227	-3.194936
H	1.686069	-4.032947	-1.534539
H	-2.450921	-0.128936	1.491019
H	-1.642994	2.072991	1.293792
H	-4.222537	0.505038	-1.752564
H	-4.361655	2.742516	-2.774209
H	-3.137540	4.649078	-1.777301
H	-0.936001	5.790354	2.453327
H	0.327213	3.153653	-0.674929
H	1.359795	5.792131	3.372384
H	2.603396	3.150266	0.247847
H	3.139079	4.468859	2.272634

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	1.716949
Cl2	C14	1.719220
O3	C13	1.343820
O3	C15	1.426575
O4	C13	1.200687
O5	C23	1.366539
O5	C20	1.359461
N6	C17	1.148527
C7	C11	1.510727
C7	C8	1.499720
C7	C10	1.510131
C7	C9	1.516437
C8	C12	1.468325
C8	H29	1.083938
C8	C9	1.516868
C9	C13	1.476137
C9	H30	1.084151
C10	H31	1.087019
C10	H33	1.091233
C10	H32	1.092075
C11	H34	1.090811
C11	H36	1.091025
C11	H35	1.089163
C12	C14	1.327432
C12	H37	1.082789
C15	H38	1.094185
C15	C17	1.464225
C15	C16	1.509286
C16	C19	1.390149
C16	C18	1.387666
C18	H39	1.082494
C18	C20	1.389694
C19	C21	1.384445
C19	H40	1.082521
C20	C22	1.387054
C21	H41	1.081518
C21	C22	1.385858
C22	H42	1.081909
C23	C24	1.387063
C23	C25	1.389095
C24	H43	1.082022
C24	C26	1.385901
C25	H44	1.082353
C25	C27	1.386135
C26	H45	1.081892
C26	C28	1.386870
C27	H46	1.082223
C27	C28	1.386971
C28	H47	1.081349

Total SCF energy

	Value	Units
Total Energy	-2050.66127313	Eh
Nuclear Repulsion	2763.06856985	Eh
Electronic Energy	-4813.72984298	Eh
One Electron Energy	-8301.15647426	Eh
Two Electron Energy	3487.42663128	Eh
Potential Energy	-4095.19198181	Eh
Kinetic Energy	2044.53070868	Eh
Virial Ratio	2.00299852
Dispersion correction	-0.025090722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60202	5.67560	1.07358
y	31.55787	-30.67544	0.88243
z	-13.93208	12.90059	-1.03149
μ [Debye]			4.39901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66127313	Eh
Final Single Point Energy	-2050.68636385
Nuclear Repulsion	2763.06856985	Eh
Dispersion correction	-0.025090722	Eh

Report data

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