Cyphenothrin_RS_CONF13_gas

Title:	Cyphenothrin_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458942
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF13_gas
O	-2.635742	3.377185	0.533933
O	-1.157939	-1.586243	-0.654172
O	-2.512851	-0.845728	0.959071
O	3.392826	0.546250	0.925428
N	0.802702	-4.218144	-1.041587
C	-3.125521	1.455528	-0.934162
C	-4.162668	0.458464	-1.315004
C	-2.705306	0.028441	-1.266700
C	-2.963115	2.002170	0.449254
C	-1.663389	2.436720	0.966607
C	-5.173987	-0.055142	-0.319143
C	-4.732553	0.575206	-2.710566
C	-2.161371	-0.814367	-0.189244
C	-1.412265	2.388017	2.450399
C	-0.419204	2.340220	0.121876
C	-0.504008	-2.401926	0.308829
C	0.440809	-1.614218	1.185595
C	0.221411	-3.414504	-0.462518
C	1.493899	-0.919514	0.598771
C	0.243841	-1.578025	2.555126
C	2.359717	-0.190914	1.402223
C	1.118750	-0.847906	3.348214
C	2.173233	-0.158217	2.781876
C	3.828230	0.379141	-0.363028
C	4.378480	-0.825055	-0.780483
C	3.755916	1.463173	-1.222755
C	4.856819	-0.937153	-2.076321
C	4.248302	1.341729	-2.514189
C	4.794297	0.142767	-2.946058
H	-2.860658	2.173535	-1.703692
H	-2.222168	-0.116685	-2.225493
H	-3.701257	1.674648	1.178856
H	-6.026643	0.625294	-0.286294
H	-5.546714	-1.031715	-0.631934
H	-4.790960	-0.161691	0.690791
H	-5.083338	-0.392619	-3.072116
H	-3.998357	0.951001	-3.424234
H	-5.580420	1.262100	-2.718359
H	-2.338695	2.472992	3.017667
H	-0.751382	3.199584	2.760427
H	-0.934227	1.444719	2.718067
H	0.098177	1.399656	0.313243
H	0.270984	3.148028	0.372954
H	-0.628038	2.400867	-0.944617
H	-1.236364	-2.919740	0.936694
H	1.630468	-0.949491	-0.475483
H	-0.589737	-2.103561	3.000974
H	0.975620	-0.815422	4.419853
H	2.857156	0.413250	3.395334
H	4.433955	-1.665332	-0.100062
H	3.325513	2.393790	-0.876462
H	5.283624	-1.875031	-2.405441
H	4.198150	2.188933	-3.185254
H	5.172689	0.049933	-3.954904

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	C10	1.420265
O1	C9	1.415984
O2	C16	1.421385
O2	C13	1.348639
O3	C13	1.201311
O4	C24	1.370263
O4	C21	1.355750
N5	C18	1.148502
C6	C9	1.496340
C6	H30	1.085294
C6	C8	1.524382
C6	C7	1.488238
C7	C8	1.520249
C7	C12	1.511949
C7	C11	1.509403
C8	H31	1.083406
C8	C13	1.472108
C9	C10	1.464847
C9	H32	1.088321
C10	C14	1.505681
C10	C15	1.506944
C11	H33	1.091373
C11	H34	1.091081
C11	H35	1.085370
C12	H36	1.091079
C12	H38	1.091221
C12	H37	1.090682
C14	H40	1.091570
C14	H41	1.090861
C14	H39	1.089627
C15	H43	1.091766
C15	H42	1.090397
C15	H44	1.088438
C16	C17	1.510590
C16	C18	1.465102
C16	H45	1.094848
C17	C20	1.384096
C17	C19	1.391393
C19	C21	1.387816
C19	H46	1.083315
C20	C22	1.388354
C20	H47	1.081583
C21	C23	1.392583
C22	C23	1.381428
C22	H48	1.081643
C23	H49	1.081969
C24	C26	1.385455
C24	C25	1.388212
C25	H50	1.082643
C25	C27	1.385846
C26	C28	1.387442
C26	H51	1.082226
C27	H52	1.081711
C27	C29	1.388012
C28	C29	1.386409
C28	H53	1.081942
C29	H54	1.081466

Total SCF energy

	Value	Units
Total Energy	-1285.30217015	Eh
Nuclear Repulsion	2790.18729358	Eh
Electronic Energy	-4075.48946372	Eh
One Electron Energy	-7294.06731482	Eh
Two Electron Energy	3218.57785110	Eh
Potential Energy	-2565.04915343	Eh
Kinetic Energy	1279.74698329	Eh
Virial Ratio	2.00434085
Dispersion correction	-0.031501169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27690	17.07845	-0.19845
y	13.29174	-12.92214	0.36960
z	-2.93475	2.89826	-0.03649
μ [Debye]			1.07034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30217015	Eh
Final Single Point Energy	-1285.33367132
Nuclear Repulsion	2790.18729358	Eh
Dispersion correction	-0.031501169	Eh

Report data

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