Cypermethrin_theta_CONF215_gas

Title:	Cypermethrin_theta_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421625
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_CONF215_gas
Cl	2.948941	-4.802626	-2.289224
Cl	5.157372	-3.722876	-0.779047
O	-1.160176	-0.499354	0.176304
O	-1.392433	-2.246667	-1.199329
O	-1.743838	4.438847	1.883871
N	-1.496267	1.148555	-2.758938
C	0.300480	-3.665630	1.045718
C	1.147922	-3.368167	-0.155662
C	0.324349	-2.262043	0.469991
C	-0.900627	-4.558944	0.854376
C	0.953581	-3.837234	2.396818
C	2.613166	-3.297261	-0.083970
C	-0.816449	-1.714426	-0.291837
C	3.452024	-3.866859	-0.940740
C	-2.254855	0.142398	-0.465042
C	-2.765247	1.228079	0.445188
C	-1.822395	0.692514	-1.756342
C	-1.972209	2.337192	0.715352
C	-4.021449	1.102629	1.016247
C	-2.456419	3.334398	1.549550
C	-4.488970	2.098408	1.862682
C	-3.717798	3.214312	2.126056
C	-0.779567	4.932452	1.046961
C	0.430228	5.297023	1.616954
C	-1.010438	5.124116	-0.309326
C	1.418026	5.857542	0.821200
C	-0.009187	5.672554	-1.095179
C	1.206213	6.041204	-0.536674
H	0.747471	-3.744294	-1.090265
H	0.856371	-1.529410	1.066721
H	-0.606946	-5.598501	1.007532
H	-1.336908	-4.482242	-0.138125
H	-1.677963	-4.325655	1.584522
H	1.765921	-3.133646	2.574190
H	1.360831	-4.844282	2.497932
H	0.220666	-3.691829	3.191481
H	3.060647	-2.733752	0.725373
H	-3.054119	-0.576051	-0.668946
H	-0.989649	2.424389	0.267720
H	-4.635853	0.237276	0.802570
H	-5.468887	2.009078	2.311738
H	-4.080772	4.000385	2.775064
H	0.588174	5.147001	2.676934
H	-1.958406	4.847192	-0.752513
H	2.360707	6.145082	1.267555
H	-0.185917	5.814371	-2.152929
H	1.981520	6.470684	-1.156295

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	1.716730
Cl2	C14	1.719037
O3	C13	1.346738
O3	C15	1.421792
O4	C13	1.199408
O5	C23	1.368898
O5	C20	1.356226
N6	C17	1.148709
C7	C11	1.510450
C7	C8	1.499985
C7	C9	1.517263
C7	C10	1.509066
C8	C12	1.468709
C8	H29	1.084120
C8	C9	1.514340
C9	H30	1.084382
C9	C13	1.477053
C10	H32	1.086868
C10	H33	1.091691
C10	H31	1.091047
C11	H34	1.089217
C11	H35	1.090973
C11	H36	1.090778
C12	C14	1.327471
C12	H37	1.082967
C15	C17	1.468709
C15	H38	1.093878
C15	C16	1.505896
C16	C18	1.389975
C16	C19	1.385601
C18	C20	1.387359
C18	H39	1.083237
C19	H40	1.082583
C19	C21	1.388022
C20	C22	1.392069
C21	H41	1.081605
C21	C22	1.381779
C22	H42	1.082069
C23	C24	1.386149
C23	C25	1.389083
C24	H43	1.082133
C24	C26	1.386777
C25	H44	1.082472
C25	C27	1.385948
C26	H45	1.081924
C26	C28	1.386513
C27	H46	1.081749
C27	C28	1.387454
C28	H47	1.081427

Total SCF energy

	Value	Units
Total Energy	-2050.66133718	Eh
Nuclear Repulsion	2675.71575421	Eh
Electronic Energy	-4726.37709139	Eh
One Electron Energy	-8126.87167120	Eh
Two Electron Energy	3400.49457981	Eh
Potential Energy	-4095.18987825	Eh
Kinetic Energy	2044.52854107	Eh
Virial Ratio	2.00299961
Dispersion correction	-0.022478825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.48071	20.99801	-0.48271
y	14.13728	-14.12357	0.01371
z	19.59891	-17.62932	1.96959
μ [Debye]			5.15457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66133718	Eh
Final Single Point Energy	-2050.68381601
Nuclear Repulsion	2675.71575421	Eh
Dispersion correction	-0.022478825	Eh

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