Cyphenothrin_RR_CONF690_gas

Title:	Cyphenothrin_RR_CONF690_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420642
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF690_gas
O	-0.829673	1.348182	-0.261292
O	-0.963533	3.295746	0.823513
O	-1.431962	-3.662445	-1.260459
N	-1.665631	0.380845	2.871019
C	1.412713	4.174665	-1.010651
C	1.986368	3.603553	0.240525
C	0.952922	2.806304	-0.536328
C	0.500394	5.373707	-0.924673
C	2.256252	4.157085	-2.264650
C	3.394595	3.138219	0.316286
C	-0.359959	2.567800	0.084149
C	3.820722	1.970984	0.801839
C	2.920731	0.910467	1.358890
C	5.281760	1.634682	0.828764
C	-2.046011	0.944343	0.342089
C	-2.541897	-0.288933	-0.368551
C	-1.827257	0.651158	1.766335
C	-1.714376	-1.400722	-0.471113
C	-3.821836	-0.311290	-0.897602
C	-2.185871	-2.545163	-1.096409
C	-4.278321	-1.458460	-1.532482
C	-3.470678	-2.575654	-1.630185
C	-0.464013	-3.984822	-0.349040
C	0.767017	-4.389647	-0.841373
C	-0.709730	-3.969328	1.018220
C	1.758246	-4.786810	0.043542
C	0.294345	-4.355864	1.891445
C	1.529767	-4.766152	1.410920
H	1.593679	4.047489	1.153005
H	1.334842	1.967753	-1.106613
H	-0.063326	5.415364	0.003145
H	1.094828	6.286354	-0.995660
H	-0.211520	5.381845	-1.752009
H	2.896850	5.040116	-2.307465
H	2.899598	3.279297	-2.322403
H	1.622638	4.166529	-3.152712
H	4.139916	3.844127	-0.040753
H	3.233470	0.641396	2.370320
H	1.877062	1.207982	1.411261
H	2.982257	-0.005187	0.764936
H	5.894509	2.425705	0.398391
H	5.624611	1.462055	1.851697
H	5.481614	0.714151	0.274826
H	-2.795381	1.739469	0.280942
H	-0.713066	-1.373372	-0.059363
H	-4.463163	0.556780	-0.815137
H	-5.276802	-1.483540	-1.947379
H	-3.822732	-3.475653	-2.116600
H	0.937999	-4.399323	-1.909781
H	-1.673169	-3.658460	1.401684
H	2.716828	-5.108157	-0.341833
H	0.103890	-4.339046	2.956162
H	2.307064	-5.070697	2.098321

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	1.351824
O1	C15	1.416557
O2	C11	1.200361
O3	C20	1.357796
O3	C23	1.368041
N4	C17	1.148703
C5	C7	1.519474
C5	C9	1.511417
C5	C6	1.490198
C5	C8	1.509112
C6	C7	1.518920
C6	C10	1.485052
C6	H29	1.088073
C7	H30	1.083631
C7	C11	1.471575
C8	H33	1.091500
C8	H31	1.086445
C8	H32	1.091474
C9	H34	1.091761
C9	H35	1.089835
C9	H36	1.090967
C10	C12	1.334085
C10	H37	1.086870
C12	C14	1.499485
C12	C13	1.498328
C13	H38	1.092335
C13	H39	1.086509
C13	H40	1.093156
C14	H42	1.092584
C14	H43	1.092779
C14	H41	1.089220
C15	C17	1.470472
C15	H44	1.094312
C15	C16	1.507276
C16	C19	1.385149
C16	C18	1.389743
C18	H45	1.083009
C18	C20	1.386740
C19	H46	1.082426
C19	C21	1.388326
C20	C22	1.391609
C21	C22	1.382011
C21	H47	1.081542
C22	H48	1.081915
C23	C24	1.386258
C23	C25	1.389250
C24	H49	1.082046
C24	C26	1.386848
C25	H50	1.082542
C25	C27	1.385676
C26	H51	1.081969
C26	C28	1.386489
C27	H52	1.081748
C27	C28	1.387627
C28	H53	1.081415

Total SCF energy

	Value	Units
Total Energy	-1210.08196185	Eh
Nuclear Repulsion	2490.10339219	Eh
Electronic Energy	-3700.18535403	Eh
One Electron Energy	-6591.31301672	Eh
Two Electron Energy	2891.12766269	Eh
Potential Energy	-2414.85111304	Eh
Kinetic Energy	1204.76915120	Eh
Virial Ratio	2.00440982
Dispersion correction	-0.025663460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29458	-25.74811	0.54647
y	17.73663	-17.96488	-0.22825
z	-3.85959	2.49354	-1.36605
μ [Debye]			3.78448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08196185	Eh
Final Single Point Energy	-1210.10762531
Nuclear Repulsion	2490.10339219	Eh
Dispersion correction	-0.025663460	Eh

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