Cyphenothrin_RR_CONF436_gas

Title:	Cyphenothrin_RR_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458473
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_CONF436_gas
O	-0.996156	1.812492	0.983834
O	0.434214	1.714297	-0.733610
O	-0.537313	-3.233686	-1.639830
N	-4.293528	1.577124	1.156783
C	2.519304	2.556488	1.453798
C	2.114815	3.761944	0.664206
C	1.044378	2.873406	1.271844
C	3.152747	1.398287	0.721953
C	3.060799	2.725729	2.854091
C	2.271266	5.141035	1.162264
C	0.178842	2.082385	0.380768
C	2.719270	6.194936	0.475783
C	3.161824	6.160078	-0.955389
C	2.811194	7.545896	1.120945
C	-1.909085	1.005379	0.252905
C	-1.606222	-0.463567	0.421642
C	-3.238424	1.335268	0.772765
C	-1.223573	-1.213982	-0.677829
C	-1.697596	-1.052714	1.677580
C	-0.937584	-2.564928	-0.526188
C	-1.398783	-2.396250	1.818840
C	-1.016602	-3.160483	0.726018
C	-0.827553	-4.562356	-1.776746
C	-2.109046	-5.054827	-1.562017
C	0.190900	-5.404738	-2.194139
C	-2.359673	-6.403038	-1.760142
C	-0.076965	-6.749984	-2.400496
C	-1.348512	-7.256263	-2.178863
H	2.216152	3.634020	-0.407685
H	0.544496	3.255508	2.154862
H	4.236573	1.527834	0.711198
H	2.938667	0.454392	1.226815
H	2.819293	1.308407	-0.308445
H	2.554742	3.507244	3.418908
H	2.955770	1.796211	3.415570
H	4.121844	2.978533	2.822355
H	1.980496	5.308419	2.195111
H	2.559552	6.842046	-1.560480
H	4.196682	6.499157	-1.044506
H	3.101614	5.174876	-1.411435
H	3.837229	7.921718	1.103710
H	2.202694	8.278375	0.584669
H	2.477481	7.530587	2.157756
H	-1.891529	1.268165	-0.809464
H	-1.134138	-0.757951	-1.655602
H	-2.005981	-0.471138	2.536938
H	-1.463253	-2.862297	2.792864
H	-0.783757	-4.209484	0.853578
H	-2.905073	-4.392360	-1.246994
H	1.181459	-5.002822	-2.361268
H	-3.357562	-6.786058	-1.592336
H	0.718182	-7.405395	-2.729980
H	-1.552287	-8.306762	-2.335013

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	1.348017
O1	C15	1.420960
O2	C11	1.201059
O3	C20	1.359284
O3	C23	1.366876
N4	C17	1.148568
C5	C7	1.519523
C5	C9	1.510854
C5	C8	1.509396
C5	C6	1.496727
C6	H29	1.084244
C6	C10	1.474595
C6	C7	1.518077
C7	H30	1.084253
C7	C11	1.472713
C8	H32	1.091629
C8	H31	1.091594
C8	H33	1.086734
C9	H35	1.091006
C9	H36	1.091207
C9	H34	1.088980
C10	H37	1.085973
C10	C12	1.335167
C12	C13	1.498440
C12	C14	1.499926
C13	H40	1.087302
C13	H39	1.092633
C13	H38	1.092679
C14	H43	1.089301
C14	H41	1.092834
C14	H42	1.092881
C15	C17	1.464999
C15	H44	1.094528
C15	C16	1.509305
C16	C18	1.385056
C16	C19	1.390260
C18	C20	1.389187
C18	H45	1.082591
C19	C21	1.383594
C19	H46	1.082510
C20	C22	1.388866
C21	H47	1.081702
C21	C22	1.387218
C22	H48	1.082077
C23	C25	1.386027
C23	C24	1.389554
C24	H49	1.082479
C24	C26	1.385547
C25	C27	1.387091
C25	H50	1.081978
C26	C28	1.387720
C26	H51	1.081964
C27	C28	1.386460
C27	H52	1.081842
C28	H53	1.081414

Total SCF energy

	Value	Units
Total Energy	-1210.08401887	Eh
Nuclear Repulsion	2393.31204975	Eh
Electronic Energy	-3603.39606862	Eh
One Electron Energy	-6397.60865615	Eh
Two Electron Energy	2794.21258752	Eh
Potential Energy	-2414.85535814	Eh
Kinetic Energy	1204.77133926	Eh
Virial Ratio	2.00440970
Dispersion correction	-0.024010940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.07033	-26.60557	1.46476
y	24.67679	-25.23650	-0.55971
z	6.50014	-6.26686	0.23329
μ [Debye]			4.02954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08401887	Eh
Final Single Point Energy	-1210.10802981
Nuclear Repulsion	2393.31204975	Eh
Dispersion correction	-0.024010940	Eh

Report data

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