Cyphenothrin_RR_CONF10_gas

Title:	Cyphenothrin_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458345
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF10_gas
O	-1.293149	1.845966	-1.113381
O	-1.187507	1.670986	1.109999
O	-1.007971	-3.198066	-0.782671
N	-4.218279	3.138192	0.051055
C	1.540621	3.147769	0.868238
C	1.823814	1.686797	0.754954
C	0.764017	2.310202	-0.134311
C	0.883187	3.683808	2.115814
C	2.522821	4.116876	0.251146
C	3.109977	1.182069	0.213298
C	-0.641789	1.922743	0.073264
C	3.306625	0.391989	-0.843728
C	2.224208	-0.152120	-1.722613
C	4.689551	-0.035768	-1.233287
C	-2.632503	1.390029	-1.074146
C	-2.775590	-0.016009	-0.524989
C	-3.501953	2.363139	-0.402026
C	-1.845471	-0.968549	-0.918513
C	-3.814278	-0.375184	0.321631
C	-1.935117	-2.260635	-0.425700
C	-3.916950	-1.682036	0.772151
C	-2.971882	-2.629769	0.415421
C	0.266345	-3.077912	-0.310993
C	0.627599	-2.215511	0.717811
C	1.218954	-3.898012	-0.905236
C	1.949233	-2.179367	1.138968
C	2.531653	-3.853719	-0.466410
C	2.907464	-2.991897	0.555240
H	1.408918	1.096173	1.570088
H	1.037669	2.466015	-1.171073
H	0.228524	2.963972	2.598589
H	1.654071	3.969733	2.833898
H	0.293742	4.575329	1.895175
H	2.024905	5.051081	-0.012605
H	3.318878	4.355925	0.958807
H	2.991267	3.717965	-0.648328
H	3.984547	1.488331	0.782306
H	2.325701	0.229264	-2.742437
H	2.302982	-1.239604	-1.783886
H	1.225464	0.082572	-1.367946
H	5.452967	0.386318	-0.580827
H	4.776363	-1.124628	-1.199431
H	4.919784	0.263618	-2.258750
H	-2.936061	1.388237	-2.125334
H	-1.033575	-0.714820	-1.589571
H	-4.537815	0.360245	0.646774
H	-4.728546	-1.956637	1.432085
H	-3.029180	-3.644827	0.785066
H	-0.101415	-1.571686	1.192330
H	0.922372	-4.567103	-1.702338
H	2.228202	-1.501202	1.934112
H	3.266653	-4.497872	-0.931349
H	3.934012	-2.954652	0.893394

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.355836
O1	C15	1.415375
O2	C11	1.198336
O3	C23	1.364111
O3	C20	1.365945
N4	C17	1.148526
C5	C6	1.492471
C5	C9	1.511518
C5	C8	1.508643
C5	C7	1.519782
C6	H29	1.088769
C6	C10	1.484034
C6	C7	1.517431
C7	H30	1.083531
C7	C11	1.472923
C8	H31	1.086195
C8	H33	1.091300
C8	H32	1.091632
C9	H34	1.090974
C9	H36	1.089782
C9	H35	1.091620
C10	C12	1.334242
C10	H37	1.087400
C12	C14	1.499072
C12	C13	1.496703
C13	H38	1.093524
C13	H40	1.085522
C13	H39	1.092054
C14	H43	1.092801
C14	H42	1.092840
C14	H41	1.089341
C15	C16	1.516242
C15	C17	1.467866
C15	H44	1.094142
C16	C19	1.387316
C16	C18	1.388278
C18	H45	1.083454
C18	C20	1.385780
C19	C21	1.386136
C19	H46	1.081702
C20	C22	1.385145
C21	C22	1.385138
C21	H47	1.081484
C22	H48	1.081787
C23	C24	1.390208
C23	C25	1.390379
C24	H49	1.082192
C24	C26	1.387586
C25	C27	1.384814
C25	H50	1.082135
C26	H51	1.081659
C26	C28	1.385334
C27	H52	1.082278
C27	C28	1.388431
C28	H53	1.081451

Total SCF energy

	Value	Units
Total Energy	-1210.07800466	Eh
Nuclear Repulsion	2652.56336058	Eh
Electronic Energy	-3862.64136524	Eh
One Electron Energy	-6916.06919624	Eh
Two Electron Energy	3053.42783101	Eh
Potential Energy	-2414.85500642	Eh
Kinetic Energy	1204.77700176	Eh
Virial Ratio	2.00439999
Dispersion correction	-0.033237055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.29959	-28.90799	1.39160
y	7.60924	-8.34221	-0.73297
z	0.78821	-1.41977	-0.63156
μ [Debye]			4.30808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07800466	Eh
Final Single Point Energy	-1210.11124171
Nuclear Repulsion	2652.56336058	Eh
Dispersion correction	-0.033237055	Eh

Report data

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