Cypermethrin_beta_CONF303_gas

Title:	Cypermethrin_beta_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457094
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_beta_CONF303_gas
Cl	-4.349999	-1.273768	0.481238
Cl	-4.978810	-1.436470	-2.329439
O	1.910656	-1.940982	-0.597052
O	0.661445	-1.823310	1.259199
O	1.805297	3.131793	1.704147
N	5.185504	-2.247156	-0.919365
C	-0.974172	-4.048614	-0.273472
C	-1.684150	-2.727635	-0.311839
C	-0.231192	-2.808737	-0.732409
C	-0.695335	-4.659381	1.078048
C	-1.256497	-5.080990	-1.339222
C	-2.702248	-2.406434	-1.320119
C	0.785618	-2.143872	0.108841
C	-3.852202	-1.788626	-1.079350
C	2.975723	-1.256036	0.060094
C	2.875424	0.231739	-0.164011
C	4.208613	-1.814681	-0.498314
C	2.393332	1.036966	0.855304
C	3.206717	0.781315	-1.397756
C	2.253471	2.404955	0.648553
C	3.065072	2.143247	-1.590581
C	2.593342	2.964082	-0.576782
C	1.266120	4.371199	1.480381
C	0.098279	4.512657	0.742812
C	1.891025	5.473800	2.038782
C	-0.438914	5.776704	0.559896
C	1.337990	6.733514	1.856684
C	0.178646	6.890117	1.113004
H	-1.837176	-2.273849	0.660564
H	-0.023509	-2.766388	-1.795719
H	-0.539438	-3.917894	1.857368
H	0.187983	-5.299225	1.037691
H	-1.539824	-5.282341	1.376380
H	-2.166253	-5.634656	-1.102376
H	-0.435750	-5.797013	-1.396935
H	-1.380816	-4.651937	-2.332745
H	-2.509444	-2.680172	-2.349994
H	2.966421	-1.473875	1.132028
H	2.114071	0.612618	1.811347
H	3.586016	0.156806	-2.196289
H	3.332713	2.582372	-2.542139
H	2.500426	4.028527	-0.745025
H	-0.386249	3.641804	0.319878
H	2.798247	5.341757	2.613414
H	-1.348989	5.890036	-0.014018
H	1.822958	7.596378	2.293384
H	-0.245901	7.874255	0.968324

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	1.717066
Cl2	C14	1.719297
O3	C13	1.343562
O3	C15	1.426660
O4	C13	1.200626
O5	C23	1.370004
O5	C20	1.357730
N6	C17	1.148318
C7	C9	1.516554
C7	C10	1.509103
C7	C8	1.500175
C7	C11	1.510407
C8	C9	1.514775
C8	C12	1.468442
C8	H29	1.083931
C9	H30	1.084230
C9	C13	1.477718
C10	H32	1.091458
C10	H31	1.086944
C10	H33	1.090982
C11	H35	1.090709
C11	H36	1.089325
C11	H34	1.091008
C12	H37	1.082935
C12	C14	1.327423
C15	C16	1.507898
C15	H38	1.093884
C15	C17	1.464214
C16	C18	1.385571
C16	C19	1.390653
C18	C20	1.390576
C18	H39	1.082625
C19	H40	1.082374
C19	C21	1.382788
C20	C22	1.389094
C21	C22	1.387115
C21	H41	1.081631
C22	H42	1.081657
C23	C25	1.384936
C23	C24	1.388478
C24	C26	1.385586
C24	H43	1.082601
C25	H44	1.081984
C25	C27	1.387763
C26	C28	1.388163
C26	H45	1.081877
C27	H46	1.081867
C27	C28	1.386241
C28	H47	1.081527

Total SCF energy

	Value	Units
Total Energy	-2050.66194593	Eh
Nuclear Repulsion	2692.23544936	Eh
Electronic Energy	-4742.89739529	Eh
One Electron Energy	-8159.77866179	Eh
Two Electron Energy	3416.88126650	Eh
Potential Energy	-4095.19690617	Eh
Kinetic Energy	2044.53496023	Eh
Virial Ratio	2.00299676
Dispersion correction	-0.022617246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.11268	-18.92889	-0.81620
y	0.39714	0.17470	0.57184
z	3.07349	-3.40045	-0.32696
μ [Debye]			2.66597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66194593	Eh
Final Single Point Energy	-2050.68456318
Nuclear Repulsion	2692.23544936	Eh
Dispersion correction	-0.022617246	Eh

Report data

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