Cyphenothrin_RR_CONF143_gas

Title:	Cyphenothrin_RR_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458365
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_CONF143_gas
O	-1.071418	1.875517	-0.699482
O	0.693566	0.502299	-0.765709
O	-1.974965	-3.799566	0.375020
N	-4.000606	2.004749	-2.218020
C	1.596601	2.403058	1.590580
C	2.384223	2.704493	0.354295
C	0.882026	2.656917	0.268965
C	1.653950	1.009975	2.168736
C	1.422179	3.479162	2.633726
C	3.081184	3.997764	0.128314
C	0.214230	1.555590	-0.445654
C	4.211924	4.372544	0.727467
C	4.920433	3.534407	1.747096
C	4.870039	5.679924	0.405045
C	-1.870633	0.840069	-1.252374
C	-2.232003	-0.192616	-0.211056
C	-3.061248	1.505934	-1.785256
C	-1.924053	-1.523917	-0.441049
C	-2.836108	0.201802	0.975303
C	-2.218887	-2.473364	0.529924
C	-3.131983	-0.755277	1.932246
C	-2.822511	-2.088303	1.720150
C	-1.021704	-4.237051	-0.503476
C	-1.383958	-5.231506	-1.398469
C	0.279401	-3.751439	-0.470936
C	-0.432617	-5.749097	-2.264945
C	1.216970	-4.269478	-1.350205
C	0.867456	-5.268055	-2.248312
H	2.870381	1.836462	-0.085409
H	0.364322	3.608409	0.210826
H	0.712027	0.745269	2.653042
H	1.871121	0.249437	1.422637
H	2.437267	0.962688	2.928014
H	2.270465	3.487173	3.320792
H	1.347400	4.474150	2.197741
H	0.520707	3.297563	3.221331
H	2.641180	4.664649	-0.607579
H	5.935984	3.302156	1.416851
H	5.019691	4.075906	2.691191
H	4.413307	2.593368	1.950962
H	4.304362	6.254670	-0.327024
H	4.984381	6.294688	1.301240
H	5.874882	5.524171	0.004855
H	-1.355912	0.356836	-2.089615
H	-1.443327	-1.812056	-1.367114
H	-3.076715	1.242217	1.151672
H	-3.605775	-0.461389	2.859273
H	-3.047772	-2.836599	2.468455
H	-2.402043	-5.597785	-1.407151
H	0.558370	-2.972419	0.227151
H	-0.714687	-6.527814	-2.961043
H	2.229236	-3.888534	-1.328209
H	1.605445	-5.669462	-2.929495

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	1.348952
O1	C15	1.420066
O2	C11	1.200675
O3	C20	1.357315
O3	C23	1.368157
N4	C17	1.148257
C5	C6	1.496533
C5	C8	1.509382
C5	C7	1.523722
C5	C9	1.508833
C6	H29	1.087735
C6	C7	1.505371
C6	C10	1.486396
C7	H30	1.084774
C7	C11	1.472940
C8	H32	1.087311
C8	H31	1.091714
C8	H33	1.091936
C9	H34	1.091656
C9	H35	1.088887
C9	H36	1.091288
C10	C12	1.333423
C10	H37	1.086222
C12	C14	1.498771
C12	C13	1.498033
C13	H38	1.092861
C13	H39	1.092881
C13	H40	1.088252
C14	H42	1.092783
C14	H41	1.089150
C14	H43	1.092758
C15	C16	1.510420
C15	H44	1.095182
C15	C17	1.464549
C16	C19	1.388509
C16	C18	1.385674
C18	C20	1.389664
C18	H45	1.082459
C19	C21	1.385382
C19	H46	1.082341
C20	C22	1.388982
C21	H47	1.081771
C21	C22	1.384816
C22	H48	1.081966
C23	C25	1.389155
C23	C24	1.386067
C24	H49	1.082004
C24	C26	1.386986
C25	H50	1.082599
C25	C27	1.385826
C26	H51	1.081904
C26	C28	1.386314
C27	C28	1.387772
C27	H52	1.081797
C28	H53	1.081557

Total SCF energy

	Value	Units
Total Energy	-1210.08236895	Eh
Nuclear Repulsion	2474.84788674	Eh
Electronic Energy	-3684.93025569	Eh
One Electron Energy	-6560.63080985	Eh
Two Electron Energy	2875.70055416	Eh
Potential Energy	-2414.85940313	Eh
Kinetic Energy	1204.77703418	Eh
Virial Ratio	2.00440358
Dispersion correction	-0.026571430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.32760	-30.72725	1.60036
y	21.16301	-21.26311	-0.10010
z	15.70471	-14.70924	0.99547
μ [Debye]			4.79728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08236895	Eh
Final Single Point Energy	-1210.10894038
Nuclear Repulsion	2474.84788674	Eh
Dispersion correction	-0.026571430	Eh

Report data

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