Cyphenothrin_RR_CONF43_gas

Title:	Cyphenothrin_RR_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458469
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_CONF43_gas
O	-1.158841	1.811962	0.163966
O	-1.383229	2.078057	-2.042273
O	-1.391171	-3.314687	0.242126
N	-3.193868	1.760956	2.756354
C	1.441966	3.422878	-0.207661
C	1.708831	1.966491	0.030092
C	0.763484	2.381354	-1.081122
C	0.664473	4.199169	0.828197
C	2.491869	4.267412	-0.891069
C	2.993212	1.324349	-0.310401
C	-0.682639	2.086140	-1.069391
C	3.716055	0.526456	0.479520
C	3.337767	0.127834	1.872669
C	5.013020	-0.053334	-0.000055
C	-2.528372	1.458668	0.246503
C	-2.778170	0.037515	-0.201314
C	-2.889199	1.630318	1.656651
C	-1.935599	-0.973585	0.238802
C	-3.848275	-0.248801	-1.034155
C	-2.163067	-2.276748	-0.178961
C	-4.082081	-1.559301	-1.420875
C	-3.238413	-2.574892	-1.005159
C	-0.030226	-3.216796	0.249629
C	0.680216	-2.460732	-0.675341
C	0.638619	-3.970196	1.205157
C	2.066514	-2.471963	-0.638728
C	2.023592	-3.981070	1.221335
C	2.744471	-3.233994	0.300864
H	1.213713	1.567967	0.907364
H	1.155031	2.322545	-2.090822
H	1.360120	4.674725	1.521617
H	0.076077	4.991862	0.361842
H	-0.007834	3.582174	1.418365
H	3.242345	4.594791	-0.169680
H	3.013321	3.740445	-1.688573
H	2.038871	5.157904	-1.329458
H	3.381738	1.530951	-1.303476
H	2.444151	0.623361	2.244406
H	3.165049	-0.949888	1.926024
H	4.149176	0.352589	2.568833
H	5.845203	0.276616	0.626787
H	4.999752	-1.144786	0.057041
H	5.237271	0.226705	-1.028673
H	-3.144102	2.142669	-0.347112
H	-1.105795	-0.752430	0.899259
H	-4.491298	0.546413	-1.387992
H	-4.915573	-1.789500	-2.070383
H	-3.404489	-3.598193	-1.314547
H	0.165959	-1.874390	-1.425607
H	0.069645	-4.550477	1.919500
H	2.616949	-1.878620	-1.356364
H	2.540835	-4.576786	1.961888
H	3.826070	-3.249757	0.313477

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	1.416772
O1	C11	1.350226
O2	C11	1.198912
O3	C20	1.360314
O3	C23	1.364482
N4	C17	1.148580
C5	C7	1.519225
C5	C6	1.499602
C5	C9	1.510821
C5	C8	1.510008
C6	C7	1.516769
C6	H29	1.083314
C6	C10	1.475777
C7	H30	1.084556
C7	C11	1.475995
C8	H33	1.086728
C8	H32	1.091815
C8	H31	1.091288
C9	H36	1.091040
C9	H35	1.088861
C9	H34	1.091235
C10	C12	1.335332
C10	H37	1.086202
C12	C13	1.497620
C12	C14	1.499422
C13	H40	1.092494
C13	H39	1.092778
C13	H38	1.087329
C14	H42	1.093025
C14	H43	1.089388
C14	H41	1.092852
C15	C17	1.465666
C15	H44	1.095153
C15	C16	1.510833
C16	C19	1.385902
C16	C18	1.387786
C18	C20	1.387264
C18	H45	1.083369
C19	H46	1.082148
C19	C21	1.386228
C20	C22	1.388475
C21	C22	1.384204
C21	H47	1.081462
C22	H48	1.081872
C23	C25	1.388524
C23	C24	1.389939
C24	H49	1.082200
C24	C26	1.386827
C25	H50	1.082009
C25	C27	1.385110
C26	H51	1.081682
C26	C28	1.386777
C27	H52	1.082052
C27	C28	1.387464
C28	H53	1.081787

Total SCF energy

	Value	Units
Total Energy	-1210.08011773	Eh
Nuclear Repulsion	2596.05215403	Eh
Electronic Energy	-3806.13227176	Eh
One Electron Energy	-6802.73103370	Eh
Two Electron Energy	2996.59876194	Eh
Potential Energy	-2414.85596434	Eh
Kinetic Energy	1204.77584661	Eh
Virial Ratio	2.00440270
Dispersion correction	-0.029933541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36216	-30.18166	1.18050
y	11.07126	-11.20571	-0.13445
z	0.56423	-1.25736	-0.69313
μ [Debye]			3.49633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08011773	Eh
Final Single Point Energy	-1210.11005127
Nuclear Repulsion	2596.05215403	Eh
Dispersion correction	-0.029933541	Eh

Report data

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