Cyphenothrin_RR_CONF60_gas

Title:	Cyphenothrin_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420661
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_CONF60_gas
O	-1.064054	1.009991	1.389831
O	-0.963084	2.326861	-0.414224
O	-1.932829	-3.501728	-0.966323
N	-3.448682	0.048036	3.461402
C	2.059242	1.417799	-0.313300
C	1.921047	2.825685	0.177428
C	1.042370	1.753856	0.768280
C	1.604732	1.084773	-1.712369
C	3.238972	0.595858	0.144903
C	2.942822	3.484645	1.031750
C	-0.403191	1.757846	0.481834
C	4.039827	4.086036	0.570560
C	4.390043	4.146345	-0.885019
C	5.006472	4.764773	1.492213
C	-2.460515	0.873325	1.186416
C	-2.787628	-0.106541	0.083721
C	-2.999308	0.409915	2.468373
C	-2.174535	-1.351600	0.074818
C	-3.706038	0.231736	-0.897585
C	-2.488257	-2.258391	-0.927140
C	-4.028914	-0.692150	-1.879830
C	-3.421279	-1.935947	-1.903870
C	-0.596415	-3.627183	-0.703106
C	-0.196085	-4.601841	0.197239
C	0.342788	-2.833932	-1.350564
C	1.156239	-4.785026	0.447037
C	1.689924	-3.023908	-1.088201
C	2.103304	-3.995746	-0.187496
H	1.395618	3.485117	-0.508992
H	1.300986	1.397674	1.759737
H	1.270559	0.047265	-1.774647
H	0.792613	1.718292	-2.060414
H	2.439942	1.203885	-2.405598
H	3.560497	0.853061	1.153123
H	2.991048	-0.467062	0.130841
H	4.093013	0.752542	-0.517002
H	2.759518	3.490912	2.102279
H	5.386280	3.733182	-1.060747
H	3.687522	3.602577	-1.513670
H	4.419846	5.181856	-1.233338
H	6.007117	4.335978	1.397468
H	5.098770	5.826519	1.250657
H	4.703635	4.684999	2.535446
H	-2.917175	1.842756	0.960236
H	-1.460764	-1.618312	0.845116
H	-4.164238	1.212018	-0.900341
H	-4.746976	-0.434133	-2.646410
H	-3.660375	-2.658191	-2.673138
H	-0.940655	-5.211046	0.692406
H	0.023950	-2.080855	-2.060398
H	1.467720	-5.546250	1.149812
H	2.421237	-2.410806	-1.599283
H	3.156143	-4.140576	0.012944

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	1.417801
O1	C11	1.349254
O2	C11	1.200074
O3	C20	1.362322
O3	C23	1.367854
N4	C17	1.148477
C5	C6	1.497349
C5	C8	1.508270
C5	C9	1.509073
C5	C7	1.522097
C6	C10	1.485974
C6	H29	1.087244
C6	C7	1.506651
C7	C11	1.473674
C7	H30	1.084774
C8	H31	1.091775
C8	H33	1.091939
C8	H32	1.087207
C9	H34	1.089054
C9	H35	1.091542
C9	H36	1.091812
C10	H37	1.086127
C10	C12	1.333337
C12	C13	1.498332
C12	C14	1.498176
C13	H40	1.092931
C13	H38	1.092736
C13	H39	1.088311
C14	H42	1.092782
C14	H41	1.092764
C14	H43	1.089224
C15	H44	1.095213
C15	C17	1.465763
C15	C16	1.510985
C16	C19	1.385954
C16	C18	1.387852
C18	C20	1.387304
C18	H45	1.083496
C19	H46	1.082085
C19	C21	1.386586
C20	C22	1.388705
C21	H47	1.081587
C21	C22	1.384496
C22	H48	1.081932
C23	C24	1.385945
C23	C25	1.389443
C24	C26	1.387349
C24	H49	1.081991
C25	H50	1.082888
C25	C27	1.385533
C26	C28	1.386552
C26	H51	1.081839
C27	C28	1.388028
C27	H52	1.082551
C28	H53	1.081491

Total SCF energy

	Value	Units
Total Energy	-1210.08168688	Eh
Nuclear Repulsion	2532.54313635	Eh
Electronic Energy	-3742.62482322	Eh
One Electron Energy	-6675.85746866	Eh
Two Electron Energy	2933.23264543	Eh
Potential Energy	-2414.85722327	Eh
Kinetic Energy	1204.77553639	Eh
Virial Ratio	2.00440426
Dispersion correction	-0.028276495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.39693	-34.87550	1.52143
y	17.91160	-17.63422	0.27737
z	-7.07106	5.95531	-1.11576
μ [Debye]			4.84717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08168688	Eh
Final Single Point Energy	-1210.10996337
Nuclear Repulsion	2532.54313635	Eh
Dispersion correction	-0.028276495	Eh

Report data

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