Cyphenothrin_RR_CONF614_gas

Title:	Cyphenothrin_RR_CONF614_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420657
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF614_gas
O	-0.859863	1.771834	0.718946
O	0.299997	1.678659	-1.195753
O	-1.230648	-3.147252	-1.869692
N	-4.073499	2.315064	1.208229
C	2.770975	2.015308	0.702403
C	2.407044	3.356009	0.164649
C	1.332385	2.498440	0.806289
C	3.152181	0.915440	-0.257604
C	3.507276	1.937635	2.019074
C	2.849835	4.607512	0.832401
C	0.252611	1.940565	-0.023711
C	2.099556	5.690601	1.039097
C	0.669167	5.803331	0.609423
C	2.652505	6.896720	1.736255
C	-1.995876	1.210373	0.072152
C	-1.999773	-0.292130	0.207270
C	-3.157919	1.826678	0.716486
C	-1.615878	-1.067513	-0.875556
C	-2.319193	-0.891057	1.420452
C	-1.566409	-2.450612	-0.752436
C	-2.265092	-2.269268	1.531234
C	-1.893543	-3.058363	0.452953
C	-0.625650	-4.368196	-1.758467
C	-1.166875	-5.425295	-2.473212
C	0.526368	-4.540941	-1.001416
C	-0.546214	-6.665152	-2.433260
C	1.130216	-5.787572	-0.961290
C	0.598567	-6.853528	-1.674047
H	2.339227	3.399906	-0.920206
H	1.019609	2.795439	1.800471
H	2.905555	-0.065383	0.153094
H	2.665209	1.005540	-1.224812
H	4.230666	0.939446	-0.424225
H	3.205966	2.722221	2.712814
H	3.324483	0.976988	2.503114
H	4.584165	2.028917	1.863155
H	3.884721	4.630450	1.162706
H	0.526018	6.693413	-0.007580
H	0.324382	4.946567	0.036047
H	0.009804	5.917862	1.473594
H	2.066829	7.134579	2.627796
H	3.687867	6.755022	2.043483
H	2.609124	7.778272	1.092367
H	-2.013350	1.489009	-0.985779
H	-1.345453	-0.607555	-1.817466
H	-2.621669	-0.290133	2.268492
H	-2.526224	-2.743725	2.467589
H	-1.869282	-4.135397	0.553503
H	-2.061965	-5.269806	-3.060973
H	0.950309	-3.708577	-0.453879
H	-0.966092	-7.488374	-2.996210
H	2.029016	-5.922837	-0.374209
H	1.077855	-7.822440	-1.641503

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	1.348187
O1	C15	1.422711
O2	C11	1.201883
O3	C23	1.367150
O3	C20	1.358788
N4	C17	1.148311
C5	C7	1.521102
C5	C8	1.508854
C5	C9	1.510561
C5	C6	1.489666
C6	C7	1.517240
C6	C10	1.486007
C6	H29	1.087859
C7	H30	1.083714
C7	C11	1.471746
C8	H31	1.091564
C8	H32	1.086624
C8	H33	1.091544
C9	H35	1.091124
C9	H36	1.091940
C9	H34	1.089788
C10	H37	1.086562
C10	C12	1.333688
C12	C13	1.497779
C12	C14	1.498835
C13	H40	1.093009
C13	H38	1.092442
C13	H39	1.087052
C14	H42	1.089239
C14	H41	1.092904
C14	H43	1.092523
C15	C16	1.508571
C15	H44	1.094149
C15	C17	1.464699
C16	C18	1.386040
C16	C19	1.390163
C18	H45	1.082537
C18	C20	1.389449
C19	C21	1.383714
C19	H46	1.082485
C20	C22	1.389007
C21	C22	1.386870
C21	H47	1.081693
C22	H48	1.081989
C23	C25	1.389285
C23	C24	1.386089
C24	H49	1.082047
C24	C26	1.387105
C25	C27	1.385760
C25	H50	1.082752
C26	H51	1.082083
C26	C28	1.386511
C27	H52	1.082036
C27	C28	1.388141
C28	H53	1.081465

Total SCF energy

	Value	Units
Total Energy	-1210.08277831	Eh
Nuclear Repulsion	2435.29485829	Eh
Electronic Energy	-3645.37763660	Eh
One Electron Energy	-6481.53698607	Eh
Two Electron Energy	2836.15934946	Eh
Potential Energy	-2414.85484056	Eh
Kinetic Energy	1204.77206225	Eh
Virial Ratio	2.00440807
Dispersion correction	-0.025161570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.24419	-24.77791	1.46628
y	19.93732	-20.77772	-0.84040
z	8.93372	-8.60305	0.33067
μ [Debye]			4.37722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08277831	Eh
Final Single Point Energy	-1210.10793988
Nuclear Repulsion	2435.29485829	Eh
Dispersion correction	-0.025161570	Eh

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