Cyphenothrin_RR_CONF63_gas

Title:	Cyphenothrin_RR_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458524
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_CONF63_gas
O	-1.034779	1.312821	0.678185
O	-0.032732	1.800215	-1.271027
O	-1.430638	-3.662166	-0.226075
N	-3.941411	2.894325	1.075592
C	2.433410	0.729171	0.404968
C	2.540075	2.194977	0.155468
C	1.258236	1.643065	0.736754
C	2.356121	-0.215022	-0.769461
C	3.139435	0.135012	1.599968
C	3.420707	3.067745	0.974429
C	0.039145	1.615297	-0.086813
C	3.133924	4.311232	1.361814
C	1.848245	5.005270	1.032217
C	4.105993	5.119244	2.166412
C	-2.285779	1.163251	0.031057
C	-2.769604	-0.268532	0.138335
C	-3.209646	2.126665	0.634451
C	-1.852806	-1.290069	-0.087610
C	-4.098619	-0.569322	0.392604
C	-2.276252	-2.610431	-0.063099
C	-4.506964	-1.895744	0.419989
C	-3.607920	-2.919051	0.189389
C	-0.290404	-3.542527	-0.968746
C	0.875841	-4.071242	-0.435331
C	-0.294020	-2.981113	-2.239836
C	2.043247	-4.046287	-1.184041
C	0.882874	-2.950610	-2.971473
C	2.053666	-3.483175	-2.450951
H	2.452808	2.477917	-0.891141
H	1.086222	1.803082	1.794912
H	1.882981	0.226693	-1.643427
H	3.363274	-0.517858	-1.061860
H	1.810997	-1.126193	-0.512775
H	2.646597	-0.785871	1.914910
H	4.172910	-0.113413	1.349549
H	3.158716	0.811990	2.453788
H	4.388846	2.656036	1.245274
H	2.044173	5.942140	0.505279
H	1.186815	4.409114	0.408050
H	1.305411	5.271411	1.942620
H	3.662673	5.436348	3.113475
H	5.015826	4.563708	2.390256
H	4.390609	6.031186	1.635958
H	-2.188411	1.428738	-1.027669
H	-0.811085	-1.067002	-0.277877
H	-4.818914	0.216209	0.578192
H	-5.542861	-2.131510	0.622658
H	-3.921619	-3.954150	0.210459
H	0.859120	-4.509267	0.553937
H	-1.206500	-2.576815	-2.658789
H	2.950062	-4.465271	-0.768377
H	0.879465	-2.512591	-3.960648
H	2.966693	-3.459601	-3.030102

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	1.416385
O1	C11	1.352785
O2	C11	1.200718
O3	C20	1.359327
O3	C23	1.366019
N4	C17	1.148646
C5	C7	1.525227
C5	C9	1.509808
C5	C8	1.508893
C5	C6	1.490710
C6	C7	1.511824
C6	C10	1.485912
C6	H29	1.087686
C7	H30	1.083925
C7	C11	1.471467
C8	H32	1.091588
C8	H31	1.087562
C8	H33	1.092374
C9	H36	1.089807
C9	H35	1.092014
C9	H34	1.090919
C10	C12	1.333631
C10	H37	1.086349
C12	C14	1.498392
C12	C13	1.497763
C13	H39	1.087417
C13	H38	1.092601
C13	H40	1.092856
C14	H43	1.092715
C14	H42	1.089276
C14	H41	1.092710
C15	H44	1.095840
C15	C16	1.515123
C15	C17	1.464848
C16	C18	1.391081
C16	C19	1.386149
C18	H45	1.082194
C18	C20	1.386818
C19	H46	1.081816
C19	C21	1.388125
C20	C22	1.390085
C21	C22	1.381526
C21	H47	1.081547
C22	H48	1.081795
C23	C24	1.387155
C23	C25	1.389557
C24	H49	1.082034
C24	C26	1.387093
C25	H50	1.082404
C25	C27	1.386111
C26	H51	1.081960
C26	C28	1.386458
C27	H52	1.081822
C27	C28	1.387560
C28	H53	1.081476

Total SCF energy

	Value	Units
Total Energy	-1210.08252891	Eh
Nuclear Repulsion	2540.91938982	Eh
Electronic Energy	-3751.00191873	Eh
One Electron Energy	-6692.55093849	Eh
Two Electron Energy	2941.54901977	Eh
Potential Energy	-2414.84088834	Eh
Kinetic Energy	1204.75835943	Eh
Virial Ratio	2.00441928
Dispersion correction	-0.028551568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.95617	-28.61006	1.34611
y	13.12534	-14.06260	-0.93726
z	4.91361	-5.07559	-0.16198
μ [Debye]			4.18949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08252891	Eh
Final Single Point Energy	-1210.11108048
Nuclear Repulsion	2540.91938982	Eh
Dispersion correction	-0.028551568	Eh

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