Cyphenothrin_RR_CONF279_gas

Title:	Cyphenothrin_RR_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420767
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_CONF279_gas
O	-0.976032	1.600243	1.406422
O	-0.768822	2.522189	-0.622204
O	0.010655	-2.911193	-0.350229
N	-3.502137	0.498955	3.246254
C	2.255281	1.811280	0.029811
C	2.035782	3.289893	0.010460
C	1.121967	2.417912	0.846188
C	1.952419	1.022649	-1.222901
C	3.392326	1.222674	0.830723
C	2.951408	4.253655	0.658304
C	-0.276444	2.221379	0.429425
C	2.842462	5.582978	0.611341
C	1.733012	6.312338	-0.083212
C	3.856618	6.464203	1.276291
C	-2.257631	1.128114	1.036106
C	-2.168951	-0.074321	0.120682
C	-2.936327	0.778857	2.286665
C	-1.161746	-1.007800	0.312578
C	-3.090938	-0.239558	-0.901004
C	-1.058442	-2.094009	-0.543818
C	-2.994731	-1.343828	-1.733222
C	-1.979574	-2.272554	-1.570379
C	-0.059186	-4.234143	-0.687920
C	-1.094594	-5.046065	-0.242841
C	0.977948	-4.761028	-1.441622
C	-1.083900	-6.394357	-0.563419
C	0.981533	-6.113944	-1.746438
C	-0.048794	-6.934449	-1.313760
H	1.562790	3.643872	-0.899576
H	1.278845	2.420601	1.918940
H	2.854122	0.951744	-1.833819
H	1.636207	0.005732	-0.981184
H	1.176276	1.476624	-1.834259
H	3.553623	1.728621	1.782065
H	3.193117	0.173167	1.052790
H	4.325184	1.269840	0.265757
H	3.790806	3.838667	1.207158
H	0.969931	5.654919	-0.494179
H	1.235989	6.995603	0.609671
H	2.122441	6.928174	-0.897943
H	3.389240	7.100564	2.031868
H	4.644667	5.890051	1.762061
H	4.328177	7.134990	0.553650
H	-2.840511	1.915784	0.546316
H	-0.438476	-0.898664	1.111025
H	-3.869832	0.494914	-1.060072
H	-3.705799	-1.474102	-2.537801
H	-1.902027	-3.115518	-2.244174
H	-1.896897	-4.632040	0.354707
H	1.777459	-4.113485	-1.776774
H	-1.888282	-7.028160	-0.214329
H	1.794229	-6.525158	-2.330389
H	-0.044501	-7.988447	-1.555931

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	1.415110
O1	C11	1.352685
O2	C11	1.199519
O3	C23	1.367154
O3	C20	1.359498
N4	C17	1.148607
C5	C9	1.510228
C5	C7	1.522785
C5	C8	1.510944
C5	C6	1.494942
C6	H29	1.084983
C6	C10	1.478820
C6	C7	1.514546
C7	H30	1.084165
C7	C11	1.472369
C8	H32	1.092034
C8	H31	1.091475
C8	H33	1.087313
C9	H34	1.089519
C9	H36	1.091620
C9	H35	1.091083
C10	C12	1.334606
C10	H37	1.085378
C12	C14	1.499076
C12	C13	1.498416
C13	H39	1.092689
C13	H40	1.093021
C13	H38	1.087836
C14	H42	1.089332
C14	H41	1.092838
C14	H43	1.092947
C15	H44	1.095476
C15	C17	1.465096
C15	C16	1.513841
C16	C18	1.386603
C16	C19	1.386076
C18	H45	1.082842
C18	C20	1.387060
C19	H46	1.082325
C19	C21	1.386093
C20	C22	1.390752
C21	H47	1.081636
C21	C22	1.385494
C22	H48	1.081943
C23	C25	1.386117
C23	C24	1.389022
C24	C26	1.385921
C24	H49	1.082668
C25	H50	1.082061
C25	C27	1.386834
C26	H51	1.081943
C26	C28	1.387860
C27	H52	1.081929
C27	C28	1.386367
C28	H53	1.081470

Total SCF energy

	Value	Units
Total Energy	-1210.08180766	Eh
Nuclear Repulsion	2459.91157400	Eh
Electronic Energy	-3669.99338165	Eh
One Electron Energy	-6530.74559689	Eh
Two Electron Energy	2860.75221523	Eh
Potential Energy	-2414.84496728	Eh
Kinetic Energy	1204.76315963	Eh
Virial Ratio	2.00441468
Dispersion correction	-0.025888843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.50625	-24.50980	0.99645
y	20.50413	-20.79835	-0.29422
z	-5.33031	4.12585	-1.20446
μ [Debye]			4.04314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08180766	Eh
Final Single Point Energy	-1210.1076965
Nuclear Repulsion	2459.911574	Eh
Dispersion correction	-0.025888843	Eh

Report data

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