Cypermethrin_theta_CONF187_gas

Title:	Cypermethrin_theta_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457542
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF187_gas
Cl	0.870915	-3.820262	-2.207434
Cl	3.669720	-4.444146	-2.539233
O	-1.168856	-0.477436	-0.787076
O	-1.143046	-1.806370	1.021657
O	-1.199766	4.244243	0.816849
N	-3.650335	-0.616757	-3.001887
C	1.911327	-1.061526	0.986683
C	1.717464	-2.426423	0.417417
C	0.894034	-1.283170	-0.124038
C	1.462023	-0.792271	2.401105
C	3.128394	-0.263007	0.583944
C	2.737093	-3.065708	-0.443168
C	-0.555909	-1.251362	0.136464
C	2.460907	-3.691519	-1.579656
C	-2.555489	-0.257637	-0.655698
C	-2.860730	1.136377	-0.139863
C	-3.148590	-0.455149	-1.981753
C	-1.845183	2.040400	0.119800
C	-4.188304	1.496673	0.061295
C	-2.165494	3.310184	0.588411
C	-4.492363	2.768414	0.513832
C	-3.484978	3.681738	0.786042
C	-0.049388	3.856202	1.445417
C	-0.086985	3.191948	2.665616
C	1.162441	4.187333	0.858884
C	1.101793	2.868132	3.299577
C	2.345854	3.857182	1.504307
C	2.321801	3.194613	2.722546
H	1.160434	-3.114528	1.049328
H	1.182784	-0.894229	-1.093459
H	2.288741	-0.987799	3.086670
H	0.623580	-1.412206	2.708269
H	1.175885	0.253401	2.520977
H	3.975936	-0.504422	1.228788
H	2.929809	0.805065	0.686650
H	3.431311	-0.449968	-0.446756
H	3.770552	-3.051289	-0.116990
H	-2.997017	-0.996855	0.022151
H	-0.809772	1.779211	-0.052414
H	-4.984695	0.792759	-0.147001
H	-5.525039	3.051691	0.665888
H	-3.714982	4.676312	1.144195
H	-1.036573	2.939962	3.120872
H	1.172789	4.707365	-0.090055
H	1.072304	2.359692	4.254537
H	3.291262	4.119747	1.047874
H	3.245898	2.939035	3.223208

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	1.714280
Cl2	C14	1.717109
O3	C15	1.410079
O3	C13	1.351884
O4	C13	1.198470
O5	C23	1.367130
O5	C20	1.362821
N6	C17	1.148276
C7	C9	1.522403
C7	C8	1.491506
C7	C10	1.508298
C7	C11	1.510326
C8	C9	1.509383
C8	H29	1.087696
C8	C12	1.479505
C9	H30	1.083711
C9	C13	1.473502
C10	H31	1.091647
C10	H33	1.090722
C10	H32	1.087040
C11	H36	1.090438
C11	H35	1.091221
C11	H34	1.091986
C12	H37	1.083807
C12	C14	1.326470
C15	C17	1.466016
C15	C16	1.517410
C15	H38	1.095842
C16	C19	1.390227
C16	C18	1.384203
C18	C20	1.390880
C18	H39	1.081644
C19	C21	1.383679
C19	H40	1.083107
C20	C22	1.384972
C21	C22	1.386753
C21	H41	1.081567
C22	H42	1.081828
C23	C24	1.389796
C23	C25	1.386434
C24	H43	1.082808
C24	C26	1.385625
C25	C27	1.387817
C25	H44	1.082139
C26	H45	1.082280
C26	C28	1.388515
C27	C28	1.386969
C27	H46	1.082159
C28	H47	1.081637

Total SCF energy

	Value	Units
Total Energy	-2050.65803885	Eh
Nuclear Repulsion	2839.61176841	Eh
Electronic Energy	-4890.26980727	Eh
One Electron Energy	-8454.28445190	Eh
Two Electron Energy	3564.01464463	Eh
Potential Energy	-4095.19160367	Eh
Kinetic Energy	2044.53356482	Eh
Virial Ratio	2.00299554
Dispersion correction	-0.027325047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95394	-1.74233	1.21161
y	27.09368	-26.27981	0.81387
z	27.78525	-26.07990	1.70535
μ [Debye]			5.70552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65803885	Eh
Final Single Point Energy	-2050.6853639
Nuclear Repulsion	2839.61176841	Eh
Dispersion correction	-0.027325047	Eh

Report data

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