Cyphenothrin_RR_CONF591_gas

Title:	Cyphenothrin_RR_CONF591_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458516
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_CONF591_gas
O	-0.521975	1.162098	1.554685
O	-0.778080	2.625151	-0.119969
O	-1.012110	-3.760674	-0.008199
N	-2.672686	-0.020184	3.777399
C	2.344257	2.443426	-0.277242
C	1.978878	3.655710	0.521750
C	1.374809	2.308654	0.884060
C	1.857244	2.356551	-1.703725
C	3.691467	1.788047	-0.083107
C	2.902649	4.305548	1.468371
C	-0.066724	2.084072	0.682754
C	3.015883	5.613009	1.714882
C	2.202576	6.686867	1.059111
C	4.013581	6.117000	2.715475
C	-1.882809	0.773811	1.417189
C	-2.033357	-0.320890	0.389434
C	-2.309665	0.328445	2.745278
C	-1.455814	-1.560877	0.621532
C	-2.705730	-0.071247	-0.797915
C	-1.565335	-2.563113	-0.331266
C	-2.815039	-1.081843	-1.740159
C	-2.253786	-2.328682	-1.517454
C	-0.694126	-4.662488	-0.985410
C	0.173967	-4.333043	-2.018619
C	-1.218154	-5.941335	-0.882251
C	0.509936	-5.297574	-2.955237
C	-0.866192	-6.900412	-1.820681
C	-0.007453	-6.582227	-2.861472
H	1.280729	4.312994	0.015619
H	1.779561	1.824927	1.765858
H	0.924632	2.888823	-1.869893
H	2.609578	2.786305	-2.367623
H	1.707994	1.317567	-2.003760
H	4.015819	1.771421	0.956441
H	3.661007	0.753902	-0.430193
H	4.456771	2.311327	-0.658816
H	3.554156	3.639889	2.026769
H	2.851559	7.396972	0.540639
H	1.480268	6.314785	0.336370
H	1.652175	7.261140	1.808376
H	4.589742	5.309516	3.165459
H	4.717225	6.813469	2.252643
H	3.518739	6.664923	3.521285
H	-2.502808	1.631046	1.137476
H	-0.929185	-1.767003	1.545765
H	-3.132218	0.904178	-0.988507
H	-3.347034	-0.900325	-2.664361
H	-2.359257	-3.108633	-2.259700
H	0.587234	-3.334652	-2.086780
H	-1.888294	-6.179527	-0.066786
H	1.187848	-5.043556	-3.759296
H	-1.271794	-7.900041	-1.737596
H	0.262039	-7.331658	-3.593140

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	1.348167
O1	C15	1.421809
O2	C11	1.201315
O3	C23	1.367232
O3	C20	1.358154
N4	C17	1.148303
C5	C7	1.518755
C5	C9	1.510690
C5	C8	1.509829
C5	C6	1.497172
C6	H29	1.084252
C6	C10	1.473680
C6	C7	1.520108
C7	H30	1.084151
C7	C11	1.472745
C8	H33	1.091689
C8	H32	1.091538
C8	H31	1.086596
C9	H36	1.091308
C9	H35	1.091262
C9	H34	1.089101
C10	H37	1.085989
C10	C12	1.335307
C12	C14	1.500198
C12	C13	1.498224
C13	H38	1.092813
C13	H39	1.087441
C13	H40	1.092762
C14	H42	1.092885
C14	H41	1.089255
C14	H43	1.092894
C15	C17	1.464369
C15	H44	1.094299
C15	C16	1.509078
C16	C18	1.387441
C16	C19	1.387157
C18	C20	1.387190
C18	H45	1.083528
C19	H46	1.081513
C19	C21	1.386029
C20	C22	1.391389
C21	H47	1.081719
C21	C22	1.385356
C22	H48	1.081840
C23	C25	1.385892
C23	C24	1.389115
C24	C26	1.385802
C24	H49	1.082691
C25	H50	1.082038
C25	C27	1.387212
C26	H51	1.081943
C26	C28	1.388098
C27	C28	1.386333
C27	H52	1.081977
C28	H53	1.081485

Total SCF energy

	Value	Units
Total Energy	-1210.08388625	Eh
Nuclear Repulsion	2409.05306819	Eh
Electronic Energy	-3619.13695444	Eh
One Electron Energy	-6429.02942734	Eh
Two Electron Energy	2809.89247290	Eh
Potential Energy	-2414.85011861	Eh
Kinetic Energy	1204.76623236	Eh
Virial Ratio	2.00441385
Dispersion correction	-0.024025539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.19201	-26.12165	1.07036
y	27.18203	-27.12369	0.05833
z	-6.61331	4.96823	-1.64508
μ [Debye]			4.99084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08388625	Eh
Final Single Point Energy	-1210.10791179
Nuclear Repulsion	2409.05306819	Eh
Dispersion correction	-0.024025539	Eh

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