Cyphenothrin_RR_CONF434_gas

Title:	Cyphenothrin_RR_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458472
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_CONF434_gas
O	-0.993546	2.079592	0.278814
O	0.679640	1.253062	-0.953195
O	-1.565458	-3.498145	-1.400199
N	-4.286072	2.184681	0.008579
C	2.349804	2.345764	1.506743
C	2.537173	3.218788	0.312366
C	1.133445	2.871267	0.755511
C	2.730503	0.888217	1.416742
C	2.553698	2.934797	2.882372
C	3.042273	4.611232	0.433035
C	0.305403	1.979999	-0.074134
C	2.575926	5.672153	-0.227369
C	1.439343	5.611377	-1.201084
C	3.179175	7.031549	-0.041261
C	-1.891070	1.223761	-0.408833
C	-1.804878	-0.206706	0.069168
C	-3.227333	1.772639	-0.160251
C	-1.675823	-1.226917	-0.857100
C	-1.856468	-0.494395	1.427625
C	-1.621727	-2.547240	-0.430957
C	-1.784588	-1.813383	1.842505
C	-1.672517	-2.846996	0.924274
C	-0.879185	-4.660819	-1.192001
C	-1.493351	-5.842483	-1.578075
C	0.410565	-4.669242	-0.675796
C	-0.807719	-7.041082	-1.452883
C	1.080603	-5.875692	-0.547698
C	0.477895	-7.064598	-0.934085
H	2.852662	2.686659	-0.582524
H	0.579796	3.648264	1.270205
H	2.638375	0.486992	0.410365
H	3.769157	0.763566	1.728489
H	2.112341	0.279627	2.079595
H	3.603878	2.872699	3.175026
H	2.256869	3.982072	2.936195
H	1.972600	2.385338	3.624514
H	3.886913	4.754961	1.101432
H	1.068313	4.602626	-1.364454
H	0.603681	6.229394	-0.862901
H	1.746488	6.011254	-2.170339
H	3.581595	7.413731	-0.982475
H	2.427142	7.751900	0.290072
H	3.985329	7.027033	0.691214
H	-1.710176	1.260261	-1.488576
H	-1.611827	-1.009794	-1.915911
H	-1.959485	0.300026	2.155450
H	-1.830235	-2.047531	2.897652
H	-1.633093	-3.873530	1.264302
H	-2.497397	-5.814881	-1.980370
H	0.891704	-3.743361	-0.387181
H	-1.286856	-7.961549	-1.759211
H	2.087516	-5.882962	-0.151912
H	1.009124	-8.001517	-0.836707

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	1.349726
O1	C15	1.418046
O2	C11	1.200516
O3	C23	1.366063
O3	C20	1.358976
N4	C17	1.148569
C5	C9	1.510261
C5	C7	1.523165
C5	C8	1.509131
C5	C6	1.491246
C6	C10	1.486132
C6	C7	1.512482
C6	H29	1.087898
C7	H30	1.084049
C7	C11	1.472523
C8	H32	1.091571
C8	H33	1.091733
C8	H31	1.087320
C9	H35	1.089857
C9	H36	1.091034
C9	H34	1.091962
C10	H37	1.086660
C10	C12	1.333854
C12	C14	1.498834
C12	C13	1.497877
C13	H40	1.092563
C13	H38	1.087167
C13	H39	1.092998
C14	H42	1.092813
C14	H41	1.092652
C14	H43	1.089231
C15	H44	1.095399
C15	C17	1.465830
C15	C16	1.510679
C16	C18	1.384001
C16	C19	1.389544
C18	H45	1.082737
C18	C20	1.388444
C19	H46	1.082334
C19	C21	1.384565
C20	C22	1.388915
C21	H47	1.081778
C21	C22	1.387106
C22	H48	1.082102
C23	C24	1.386572
C23	C25	1.389242
C24	H49	1.081994
C24	C26	1.386508
C25	C27	1.385959
C25	H50	1.082612
C26	C28	1.386545
C26	H51	1.081974
C27	H52	1.081930
C27	C28	1.387822
C28	H53	1.081436

Total SCF energy

	Value	Units
Total Energy	-1210.08211436	Eh
Nuclear Repulsion	2434.54334646	Eh
Electronic Energy	-3644.62546082	Eh
One Electron Energy	-6480.01528225	Eh
Two Electron Energy	2835.38982143	Eh
Potential Energy	-2414.84858771	Eh
Kinetic Energy	1204.76647336	Eh
Virial Ratio	2.00441218
Dispersion correction	-0.025471193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.73207	-25.14028	1.59179
y	22.47146	-22.90490	-0.43343
z	8.69452	-8.09585	0.59867
μ [Debye]			4.46088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08211436	Eh
Final Single Point Energy	-1210.10758555
Nuclear Repulsion	2434.54334646	Eh
Dispersion correction	-0.025471193	Eh

Report data

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