Cyphenothrin_RR_CONF648_gas

Title:	Cyphenothrin_RR_CONF648_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458528
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_CONF648_gas
O	-0.673162	1.870747	-0.279658
O	0.900096	0.954628	-1.576428
O	-0.101288	-3.806259	0.079390
N	-3.969547	1.819561	-0.377254
C	1.250073	4.276335	-0.071947
C	1.272491	3.432337	1.156194
C	1.502547	2.782187	-0.198668
C	-0.053446	4.892259	-0.520828
C	2.446401	5.144550	-0.384958
C	2.374878	3.477621	2.149465
C	0.580867	1.786772	-0.772843
C	2.742566	2.454605	2.922700
C	2.096432	1.103821	2.866000
C	3.856371	2.589546	3.915961
C	-1.566316	0.826555	-0.639019
C	-1.358423	-0.374821	0.251481
C	-2.910933	1.387880	-0.488022
C	-0.859306	-1.548486	-0.290218
C	-1.601182	-0.273328	1.616758
C	-0.620229	-2.638113	0.540376
C	-1.339735	-1.358490	2.435269
C	-0.855803	-2.543802	1.904154
C	-0.442671	-4.253764	-1.167267
C	-1.769124	-4.332093	-1.572666
C	0.578067	-4.683198	-2.000328
C	-2.065006	-4.842328	-2.826620
C	0.266827	-5.201411	-3.248599
C	-1.052093	-5.278314	-3.669042
H	0.290135	3.235222	1.576087
H	2.529898	2.522523	-0.425958
H	-0.927049	4.317270	-0.225241
H	-0.155438	5.886598	-0.082401
H	-0.077535	5.009401	-1.605711
H	2.495069	5.356306	-1.454057
H	2.374864	6.100363	0.138095
H	3.388934	4.678813	-0.098132
H	2.895575	4.423733	2.263486
H	1.712042	0.818173	3.847937
H	1.271271	1.045042	2.159702
H	2.824684	0.338608	2.587037
H	3.509529	2.370202	4.928624
H	4.658493	1.878896	3.701604
H	4.286462	3.590234	3.918191
H	-1.435192	0.544720	-1.688283
H	-0.639537	-1.607209	-1.348791
H	-1.995792	0.642538	2.038269
H	-1.526698	-1.288631	3.498352
H	-0.658842	-3.397619	2.538803
H	-2.563875	-4.005050	-0.914220
H	1.604891	-4.613429	-1.666552
H	-3.097819	-4.905854	-3.142662
H	1.063984	-5.538683	-3.897540
H	-1.290601	-5.678495	-4.645003

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	C15	1.420282
O1	C11	1.350138
O2	C11	1.200050
O3	C23	1.367829
O3	C20	1.358813
N4	C17	1.148600
C5	C8	1.509973
C5	C6	1.490358
C5	C9	1.510951
C5	C7	1.520618
C6	C10	1.484552
C6	H29	1.086364
C6	C7	1.520287
C7	H30	1.083760
C7	C11	1.473099
C8	H31	1.086815
C8	H33	1.091455
C8	H32	1.091481
C9	H34	1.090955
C9	H36	1.089747
C9	H35	1.091916
C10	H37	1.085935
C10	C12	1.334035
C12	C13	1.498440
C12	C14	1.498445
C13	H39	1.087751
C13	H40	1.092576
C13	H38	1.092497
C14	H43	1.089201
C14	H41	1.092656
C14	H42	1.092873
C15	H44	1.094340
C15	C17	1.464882
C15	C16	1.509806
C16	C19	1.390401
C16	C18	1.385657
C18	C20	1.390802
C18	H45	1.082739
C19	C21	1.384157
C19	H46	1.082681
C20	C22	1.387184
C21	H47	1.081657
C21	C22	1.386087
C22	H48	1.081932
C23	C24	1.389230
C23	C25	1.385753
C24	C26	1.385744
C24	H49	1.082653
C25	C27	1.386937
C25	H50	1.081962
C26	H51	1.081952
C26	C28	1.387714
C27	H52	1.081821
C27	C28	1.386447
C28	H53	1.081448

Total SCF energy

	Value	Units
Total Energy	-1210.07949410	Eh
Nuclear Repulsion	2502.58549652	Eh
Electronic Energy	-3712.66499062	Eh
One Electron Energy	-6616.07823055	Eh
Two Electron Energy	2903.41323993	Eh
Potential Energy	-2414.85555052	Eh
Kinetic Energy	1204.77605642	Eh
Virial Ratio	2.00440201
Dispersion correction	-0.027295899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.44703	-18.37163	1.07540
y	20.77855	-20.96711	-0.18856
z	11.15010	-10.71660	0.43350
μ [Debye]			2.98589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0794941	Eh
Final Single Point Energy	-1210.10679
Nuclear Repulsion	2502.58549652	Eh
Dispersion correction	-0.027295899	Eh

Report data

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