Cyphenothrin_RR_CONF211_gas

Title:	Cyphenothrin_RR_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458394
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_CONF211_gas
O	0.034042	0.721963	0.940265
O	-0.882544	2.674861	0.342605
O	-1.530423	-3.476346	-2.016559
N	-0.974178	-1.482351	3.205541
C	1.861832	3.138435	-1.084850
C	1.902553	3.808226	0.252803
C	1.483711	2.350436	0.157881
C	0.807620	3.574705	-2.073187
C	3.151417	2.726689	-1.756141
C	3.158711	4.146293	0.946714
C	0.091837	1.982332	0.466758
C	3.437938	5.277111	1.599051
C	2.504918	6.441483	1.736543
C	4.767594	5.465134	2.267213
C	-1.259859	0.208125	1.233759
C	-1.870340	-0.452269	0.022034
C	-1.081592	-0.738401	2.337399
C	-1.399690	-1.688539	-0.403859
C	-2.866829	0.204270	-0.685792
C	-1.952703	-2.279240	-1.531323
C	-3.399741	-0.389295	-1.820417
C	-2.953813	-1.628805	-2.243252
C	-1.105845	-4.453038	-1.157495
C	0.042330	-5.151072	-1.498724
C	-1.819822	-4.781531	-0.011970
C	0.476808	-6.187874	-0.686517
C	-1.366929	-5.811092	0.797109
C	-0.220155	-6.518385	0.465664
H	1.070113	4.480693	0.427219
H	2.217934	1.620623	0.479569
H	1.207049	4.377765	-2.695175
H	0.529980	2.752361	-2.735152
H	-0.098210	3.941376	-1.598332
H	2.959501	1.955650	-2.503774
H	3.603802	3.579699	-2.264622
H	3.890185	2.329436	-1.061679
H	3.930621	3.382880	0.926514
H	2.309891	6.655861	2.790090
H	2.955866	7.343364	1.315258
H	1.545013	6.296733	1.246248
H	5.288516	6.338679	1.867077
H	4.646473	5.639273	3.339357
H	5.418260	4.600828	2.140904
H	-1.917923	1.008176	1.586075
H	-0.617613	-2.195171	0.149468
H	-3.216880	1.174335	-0.360063
H	-4.178285	0.115240	-2.376447
H	-3.374548	-2.101914	-3.120650
H	0.583968	-4.883188	-2.396316
H	-2.719643	-4.240093	0.250294
H	1.371826	-6.733294	-0.954911
H	-1.919517	-6.061767	1.692626
H	0.126621	-7.321479	1.101382

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	1.347620
O1	C15	1.422796
O2	C11	1.201844
O3	C23	1.368278
O3	C20	1.358984
N4	C17	1.148334
C5	C6	1.496527
C5	C7	1.519308
C5	C8	1.509472
C5	C9	1.511025
C6	H29	1.084246
C6	C10	1.474359
C6	C7	1.519734
C7	H30	1.084063
C7	C11	1.472487
C8	H32	1.091573
C8	H31	1.091475
C8	H33	1.086491
C9	H34	1.091003
C9	H35	1.091252
C9	H36	1.088975
C10	C12	1.335013
C10	H37	1.085842
C12	C13	1.498397
C12	C14	1.499926
C13	H38	1.092682
C13	H39	1.092806
C13	H40	1.087547
C14	H41	1.092954
C14	H43	1.089195
C14	H42	1.092926
C15	C17	1.464825
C15	H44	1.094192
C15	C16	1.509001
C16	C19	1.387462
C16	C18	1.389698
C18	H45	1.083739
C18	C20	1.387777
C19	H46	1.081509
C19	C21	1.386971
C20	C22	1.390011
C21	H47	1.081599
C21	C22	1.383483
C22	H48	1.081978
C23	C24	1.386360
C23	C25	1.389208
C24	H49	1.082037
C24	C26	1.386870
C25	C27	1.385538
C25	H50	1.082412
C26	H51	1.081931
C26	C28	1.386548
C27	C28	1.387519
C27	H52	1.081731
C28	H53	1.081365

Total SCF energy

	Value	Units
Total Energy	-1210.08453375	Eh
Nuclear Repulsion	2427.12209048	Eh
Electronic Energy	-3637.20662423	Eh
One Electron Energy	-6465.37850682	Eh
Two Electron Energy	2828.17188259	Eh
Potential Energy	-2414.85208445	Eh
Kinetic Energy	1204.76755070	Eh
Virial Ratio	2.00441329
Dispersion correction	-0.024394345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.81257	-23.31618	0.49639
y	31.74037	-31.02802	0.71235
z	-2.47200	1.54075	-0.93125
μ [Debye]			3.23626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08453375	Eh
Final Single Point Energy	-1210.10892809
Nuclear Repulsion	2427.12209048	Eh
Dispersion correction	-0.024394345	Eh

Report data

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