Cyphenothrin_RR_CONF363_gas

Title:	Cyphenothrin_RR_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458442
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_CONF363_gas
O	-0.403874	1.221964	1.381259
O	-0.670235	2.628615	-0.337866
O	-0.212959	-3.606851	-0.394790
N	-2.571820	-0.180032	3.457558
C	2.462247	2.665538	-0.316027
C	1.962015	3.872096	0.415019
C	1.438445	2.498508	0.794409
C	2.066113	2.491430	-1.762339
C	3.843033	2.128543	-0.020901
C	2.779393	4.623643	1.384577
C	0.032212	2.161169	0.516947
C	2.867384	5.950668	1.501389
C	2.138067	6.938721	0.642721
C	3.743840	6.567602	2.550438
C	-1.716666	0.726650	1.161052
C	-1.721592	-0.357255	0.111253
C	-2.178837	0.221839	2.456130
C	-0.998357	-1.523013	0.329151
C	-2.422745	-0.178039	-1.070494
C	-0.979028	-2.510363	-0.641934
C	-2.402271	-1.176659	-2.033204
C	-1.683272	-2.341531	-1.830460
C	-0.628227	-4.833412	-0.832901
C	0.308230	-5.645942	-1.453108
C	-1.926175	-5.281766	-0.622098
C	-0.058425	-6.919180	-1.862805
C	-2.281486	-6.552200	-1.046082
C	-1.353214	-7.375440	-1.667809
H	1.247477	4.457914	-0.152356
H	1.823957	2.073141	1.714199
H	1.103439	2.936979	-1.997959
H	2.816681	2.961614	-2.400361
H	2.020739	1.434314	-2.031022
H	3.916203	1.083938	-0.327403
H	4.596415	2.692260	-0.573474
H	4.106418	2.177334	1.034612
H	3.363405	4.025795	2.077934
H	1.513471	6.481721	-0.120663
H	1.497612	7.579878	1.253146
H	2.844705	7.600261	0.135879
H	3.161392	7.197714	3.227151
H	4.257173	5.818058	3.151422
H	4.502020	7.212984	2.099810
H	-2.390197	1.534881	0.859036
H	-0.450122	-1.676601	1.250856
H	-2.970725	0.738110	-1.245789
H	-2.943657	-1.041877	-2.959843
H	-1.667164	-3.110284	-2.592013
H	1.315416	-5.280649	-1.605026
H	-2.650702	-4.648842	-0.125681
H	0.673714	-7.553885	-2.344094
H	-3.291667	-6.902226	-0.880122
H	-1.636725	-8.366993	-1.993414

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	1.348819
O1	C15	1.420299
O2	C11	1.201101
O3	C23	1.367055
O3	C20	1.360231
N4	C17	1.148388
C5	C6	1.496811
C5	C9	1.510640
C5	C7	1.519585
C5	C8	1.509654
C6	H29	1.084279
C6	C10	1.474101
C6	C7	1.518159
C7	H30	1.084237
C7	C11	1.472506
C8	H33	1.091670
C8	H32	1.091557
C8	H31	1.086633
C9	H35	1.091191
C9	H36	1.088972
C9	H34	1.091099
C10	C12	1.335059
C10	H37	1.085926
C12	C14	1.499762
C12	C13	1.498487
C13	H40	1.092640
C13	H38	1.087071
C13	H39	1.092650
C14	H43	1.092895
C14	H42	1.089270
C14	H41	1.092807
C15	C17	1.464808
C15	H44	1.094575
C15	C16	1.508957
C16	C18	1.389079
C16	C19	1.385734
C18	C20	1.385005
C18	H45	1.083370
C19	C21	1.387253
C19	H46	1.081822
C20	C22	1.391782
C21	H47	1.081631
C21	C22	1.383832
C22	H48	1.082222
C23	C24	1.386295
C23	C25	1.389291
C24	H49	1.082101
C24	C26	1.386875
C25	H50	1.082572
C25	C27	1.385645
C26	C28	1.386606
C26	H51	1.081904
C27	H52	1.081909
C27	C28	1.387789
C28	H53	1.081469

Total SCF energy

	Value	Units
Total Energy	-1210.08381875	Eh
Nuclear Repulsion	2401.29222531	Eh
Electronic Energy	-3611.37604406	Eh
One Electron Energy	-6413.58099989	Eh
Two Electron Energy	2802.20495583	Eh
Potential Energy	-2414.85942695	Eh
Kinetic Energy	1204.77560820	Eh
Virial Ratio	2.00440597
Dispersion correction	-0.024112554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.45308	-23.63528	0.81780
y	28.55950	-28.42011	0.13939
z	-5.15102	3.74644	-1.40458
μ [Debye]			4.14639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08381875	Eh
Final Single Point Energy	-1210.10793131
Nuclear Repulsion	2401.29222531	Eh
Dispersion correction	-0.024112554	Eh

Report data

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