Cyphenothrin_RR_CONF88_gas

Title:	Cyphenothrin_RR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458561
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_CONF88_gas
O	-0.744197	0.910273	1.302585
O	-0.836916	2.362213	-0.396413
O	-1.861809	-3.489329	-1.136047
N	-2.917973	-0.063500	3.602128
C	2.162664	1.373426	-0.699846
C	2.112966	2.767617	-0.173318
C	1.284373	1.698673	0.501498
C	1.537794	1.079707	-2.041153
C	3.363439	0.510996	-0.391548
C	3.269848	3.384649	0.525085
C	-0.183194	1.724682	0.382624
C	3.207605	4.129944	1.629202
C	1.931608	4.440561	2.349778
C	4.441287	4.727982	2.234406
C	-2.154719	0.791673	1.253169
C	-2.620834	-0.163617	0.178351
C	-2.562221	0.309942	2.575878
C	-1.971388	-1.378298	0.007478
C	-3.720138	0.162128	-0.601093
C	-2.433413	-2.266780	-0.953502
C	-4.182302	-0.741753	-1.545200
C	-3.540680	-1.954226	-1.730535
C	-0.499308	-3.592979	-1.139099
C	0.293425	-2.726861	-1.881675
C	0.073105	-4.629416	-0.417759
C	1.667962	-2.903719	-1.891637
C	1.449430	-4.798479	-0.441207
C	2.252793	-3.936135	-1.171915
H	1.524488	3.450942	-0.782022
H	1.652339	1.319613	1.448093
H	1.171912	0.052637	-2.081676
H	0.707254	1.740714	-2.277058
H	2.286593	1.197049	-2.826742
H	3.802278	0.741958	0.578887
H	3.084169	-0.544187	-0.388056
H	4.139804	0.647850	-1.147331
H	4.241045	3.232883	0.062017
H	1.938628	4.012062	3.355335
H	1.816757	5.519730	2.474541
H	1.048020	4.073755	1.833356
H	4.373892	5.818115	2.263425
H	4.571419	4.397096	3.267759
H	5.340990	4.462507	1.680831
H	-2.621488	1.769705	1.094290
H	-1.118611	-1.638149	0.623124
H	-4.213481	1.117208	-0.475316
H	-5.040230	-0.493029	-2.154995
H	-3.889314	-2.661966	-2.470809
H	-0.159997	-1.927650	-2.454623
H	-0.559695	-5.296569	0.152499
H	2.284495	-2.232752	-2.476014
H	1.894578	-5.607651	0.122324
H	3.325803	-4.070360	-1.186031

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	1.416362
O1	C11	1.350672
O2	C11	1.200290
O3	C23	1.366441
O3	C20	1.361866
N4	C17	1.148568
C5	C7	1.523289
C5	C6	1.491131
C5	C9	1.510197
C5	C8	1.508588
C6	C7	1.511484
C6	C10	1.485554
C6	H29	1.088007
C7	H30	1.084033
C7	C11	1.472603
C8	H33	1.091613
C8	H32	1.087372
C8	H31	1.091047
C9	H36	1.092099
C9	H35	1.091520
C9	H34	1.089801
C10	H37	1.086595
C10	C12	1.333572
C12	C14	1.498630
C12	C13	1.497959
C13	H38	1.093072
C13	H39	1.092411
C13	H40	1.087183
C14	H41	1.092600
C14	H42	1.092812
C14	H43	1.089214
C15	C16	1.511647
C15	H44	1.095291
C15	C17	1.465497
C16	C19	1.386403
C16	C18	1.387958
C18	H45	1.083407
C18	C20	1.387930
C19	H46	1.082305
C19	C21	1.386339
C20	C22	1.388348
C21	C22	1.384239
C21	H47	1.081552
C22	H48	1.081872
C23	C25	1.386431
C23	C24	1.389246
C24	H49	1.082866
C24	C26	1.385904
C25	H50	1.082000
C25	C27	1.386868
C26	H51	1.082500
C26	C28	1.387772
C27	H52	1.081889
C27	C28	1.386710
C28	H53	1.081465

Total SCF energy

	Value	Units
Total Energy	-1210.08188534	Eh
Nuclear Repulsion	2544.82989190	Eh
Electronic Energy	-3754.91177724	Eh
One Electron Energy	-6700.39908004	Eh
Two Electron Energy	2945.48730280	Eh
Potential Energy	-2414.85685082	Eh
Kinetic Energy	1204.77496547	Eh
Virial Ratio	2.00440491
Dispersion correction	-0.028313693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.69879	-28.49660	1.20219
y	18.46353	-18.18243	0.28110
z	-1.86761	0.84814	-1.01947
μ [Debye]			4.06973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08188534	Eh
Final Single Point Energy	-1210.11019904
Nuclear Repulsion	2544.8298919	Eh
Dispersion correction	-0.028313693	Eh

Report data

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