Cyphenothrin_RR_CONF698_gas

Title:	Cyphenothrin_RR_CONF698_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458541
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_CONF698_gas
O	-0.921169	1.204572	-0.159439
O	-0.972708	3.308511	0.590872
O	-1.738592	-3.798539	-0.596652
N	-2.257675	0.870295	2.929263
C	1.668335	3.628039	-1.073266
C	2.028770	3.310944	0.337439
C	1.032081	2.428464	-0.389930
C	0.862019	4.869056	-1.366556
C	2.650324	3.282527	-2.167771
C	3.365757	2.777088	0.701316
C	-0.366674	2.415658	0.065406
C	3.606035	1.710127	1.464915
C	2.535940	0.869884	2.094359
C	5.009278	1.268182	1.752491
C	-2.240570	1.004951	0.314409
C	-2.748010	-0.294632	-0.257547
C	-2.241661	0.949545	1.783480
C	-1.967545	-1.439217	-0.146692
C	-3.988078	-0.342750	-0.871852
C	-2.432781	-2.633840	-0.674643
C	-4.452235	-1.550198	-1.377184
C	-3.680625	-2.693041	-1.288560
C	-0.379074	-3.769353	-0.440205
C	0.434984	-3.118561	-1.358596
C	0.170043	-4.449651	0.634416
C	1.809471	-3.149270	-1.188125
C	1.548665	-4.482324	0.787716
C	2.371925	-3.828697	-0.116130
H	1.570710	3.968301	1.073422
H	1.403020	1.463509	-0.715394
H	0.263356	4.741175	-2.270344
H	0.191711	5.142517	-0.556201
H	1.537939	5.708766	-1.537808
H	3.363448	4.096164	-2.314458
H	3.220428	2.380363	-1.946638
H	2.130301	3.126106	-3.114193
H	4.215949	3.331159	0.312304
H	1.542119	1.302280	2.015126
H	2.507224	-0.127740	1.647167
H	2.743514	0.725361	3.156731
H	5.220344	1.306863	2.823773
H	5.163412	0.231429	1.442881
H	5.747940	1.884764	1.241921
H	-2.894158	1.829403	0.012795
H	-1.005949	-1.395370	0.348671
H	-4.591839	0.551484	-0.958837
H	-5.420670	-1.596356	-1.856495
H	-4.032825	-3.634421	-1.688915
H	-0.001864	-2.595342	-2.199688
H	-0.479906	-4.951805	1.338745
H	2.444566	-2.644333	-1.903934
H	1.978077	-5.016802	1.624596
H	3.445917	-3.853446	0.008938

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	1.416051
O1	C11	1.350833
O2	C11	1.200241
O3	C20	1.358125
O3	C23	1.368801
N4	C17	1.148632
C5	C7	1.520114
C5	C9	1.510504
C5	C6	1.490151
C5	C8	1.508737
C6	C7	1.516979
C6	C10	1.484905
C6	H29	1.087938
C7	H30	1.083818
C7	C11	1.471058
C8	H32	1.086632
C8	H31	1.091597
C8	H33	1.091471
C9	H34	1.091819
C9	H35	1.089871
C9	H36	1.091149
C10	H37	1.086808
C10	C12	1.333875
C12	C14	1.499035
C12	C13	1.499104
C13	H40	1.092066
C13	H38	1.086703
C13	H39	1.093645
C14	H41	1.092561
C14	H42	1.092919
C14	H43	1.089255
C15	H44	1.094472
C15	C17	1.470116
C15	C16	1.507828
C16	C19	1.384722
C16	C18	1.389780
C18	C20	1.386471
C18	H45	1.082577
C19	H46	1.082473
C19	C21	1.388788
C20	C22	1.391946
C21	C22	1.381784
C21	H47	1.081543
C22	H48	1.081908
C23	C25	1.385332
C23	C24	1.389123
C24	H49	1.082603
C24	C26	1.385358
C25	H50	1.081976
C25	C27	1.387504
C26	H51	1.081984
C26	C28	1.388218
C27	H52	1.081864
C27	C28	1.386334
C28	H53	1.081533

Total SCF energy

	Value	Units
Total Energy	-1210.08151824	Eh
Nuclear Repulsion	2520.26091053	Eh
Electronic Energy	-3730.34242877	Eh
One Electron Energy	-6651.45960828	Eh
Two Electron Energy	2921.11717951	Eh
Potential Energy	-2414.85770046	Eh
Kinetic Energy	1204.77618222	Eh
Virial Ratio	2.00440359
Dispersion correction	-0.026221651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57777	-27.65868	0.91909
y	14.94901	-15.42488	-0.47587
z	-3.81240	2.24408	-1.56832
μ [Debye]			4.77615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08151824	Eh
Final Single Point Energy	-1210.10773989
Nuclear Repulsion	2520.26091053	Eh
Dispersion correction	-0.026221651	Eh

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