Cyphenothrin_RR_CONF26_gas

Title:	Cyphenothrin_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420774
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_CONF26_gas
O	-1.091245	1.571815	-0.399160
O	-0.878637	2.989469	-2.114040
O	-1.100820	-3.388328	0.026385
N	-4.074314	3.076280	0.058953
C	1.437621	3.072608	0.642854
C	1.699059	1.659671	0.242962
C	1.010057	2.592337	-0.734944
C	0.410007	3.358952	1.711431
C	2.584185	4.054889	0.644574
C	3.064291	1.147577	-0.040546
C	-0.392413	2.439772	-1.166879
C	3.351087	0.199120	-0.933804
C	2.318876	-0.454234	-1.798882
C	4.750000	-0.303076	-1.118803
C	-2.408838	1.253640	-0.803224
C	-2.735576	-0.125233	-0.268145
C	-3.337183	2.281487	-0.320274
C	-1.756539	-1.107525	-0.359213
C	-3.982785	-0.434897	0.254090
C	-2.018845	-2.386709	0.106917
C	-4.241767	-1.727211	0.688093
C	-3.264895	-2.704663	0.629781
C	0.210988	-3.170403	0.330447
C	1.137181	-3.984013	-0.308292
C	0.629481	-2.234330	1.269881
C	2.483902	-3.861612	-0.002971
C	1.981585	-2.112572	1.551741
C	2.914774	-2.922541	0.922785
H	1.036897	0.932449	0.706281
H	1.621477	2.969814	-1.546685
H	-0.374614	2.607724	1.763126
H	0.896401	3.389827	2.688068
H	-0.063952	4.328698	1.550855
H	3.305949	3.854397	-0.147000
H	2.216214	5.072788	0.508272
H	3.117985	4.020844	1.596585
H	3.872524	1.551172	0.562752
H	2.627639	-0.451144	-2.846776
H	2.189262	-1.500610	-1.511233
H	1.347203	0.030981	-1.736985
H	5.454164	0.180868	-0.442978
H	4.800291	-1.381090	-0.946728
H	5.094843	-0.135629	-2.142134
H	-2.476248	1.250493	-1.896983
H	-0.785303	-0.880570	-0.779349
H	-4.752670	0.320861	0.334687
H	-5.214213	-1.968148	1.095344
H	-3.457143	-3.708689	0.983625
H	0.796296	-4.712361	-1.032289
H	-0.086282	-1.608482	1.786604
H	3.199742	-4.503182	-0.499899
H	2.304945	-1.377341	2.276109
H	3.966360	-2.821647	1.153879

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	1.353184
O1	C15	1.414410
O2	C11	1.198205
O3	C23	1.364106
O3	C20	1.361064
N4	C17	1.148421
C5	C7	1.520460
C5	C9	1.509797
C5	C6	1.491528
C5	C8	1.509914
C6	C7	1.516868
C6	C10	1.485421
C6	H29	1.087187
C7	H30	1.084088
C7	C11	1.475387
C8	H33	1.091251
C8	H32	1.091491
C8	H31	1.087495
C9	H35	1.090917
C9	H36	1.091983
C9	H34	1.089830
C10	C12	1.334066
C10	H37	1.086323
C12	C14	1.497793
C12	C13	1.496894
C13	H40	1.087848
C13	H38	1.092440
C13	H39	1.092906
C14	H43	1.092777
C14	H42	1.092819
C14	H41	1.089398
C15	C16	1.514714
C15	C17	1.466811
C15	H44	1.095839
C16	C18	1.389858
C16	C19	1.387138
C18	C20	1.386504
C18	H45	1.082276
C19	C21	1.387626
C19	H46	1.081845
C20	C22	1.388208
C21	C22	1.383146
C21	H47	1.081460
C22	H48	1.081773
C23	C25	1.390649
C23	C24	1.388446
C24	C26	1.386312
C24	H49	1.082065
C25	H50	1.082130
C25	C27	1.386526
C26	H51	1.082117
C26	C28	1.387274
C27	H52	1.081589
C27	C28	1.386534
C28	H53	1.081396

Total SCF energy

	Value	Units
Total Energy	-1210.07906633	Eh
Nuclear Repulsion	2623.35598452	Eh
Electronic Energy	-3833.43505085	Eh
One Electron Energy	-6857.09556365	Eh
Two Electron Energy	3023.66051280	Eh
Potential Energy	-2414.84716795	Eh
Kinetic Energy	1204.76810162	Eh
Virial Ratio	2.00440829
Dispersion correction	-0.032240554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.99622	-27.51845	1.47777
y	5.05387	-6.42554	-1.37168
z	2.83827	-2.42331	0.41496
μ [Debye]			5.23234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07906633	Eh
Final Single Point Energy	-1210.11130689
Nuclear Repulsion	2623.35598452	Eh
Dispersion correction	-0.032240554	Eh

Report data

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