Cyphenothrin_RR_CONF8_water

Title:	Cyphenothrin_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458922
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_CONF8_water
O	-1.253815	1.716707	-1.136520
O	-1.016051	1.544729	1.077643
O	-1.030990	-3.278458	-0.321529
N	-3.980905	3.009475	0.436211
C	1.639701	3.136358	0.598164
C	1.976930	1.684709	0.606566
C	0.856743	2.174804	-0.290467
C	1.013038	3.759040	1.820057
C	2.534512	4.090005	-0.155459
C	3.253690	1.178940	0.042496
C	-0.525438	1.786277	0.002132
C	3.417978	0.308887	-0.957416
C	2.301866	-0.330883	-1.724286
C	4.788843	-0.104726	-1.399218
C	-2.609187	1.331104	-1.032291
C	-2.827824	-0.102773	-0.582990
C	-3.353847	2.270036	-0.182474
C	-1.801880	-1.030037	-0.678488
C	-4.081763	-0.496902	-0.129176
C	-2.020828	-2.333587	-0.253183
C	-4.295384	-1.812878	0.248611
C	-3.263023	-2.737321	0.207936
C	0.222768	-3.005569	0.166258
C	1.264361	-3.748266	-0.374013
C	0.462201	-2.084537	1.180279
C	2.554124	-3.568486	0.103772
C	1.760724	-1.909891	1.640014
C	2.811318	-2.645423	1.108533
H	1.630597	1.159105	1.495110
H	1.084259	2.248571	-1.347075
H	0.469309	3.048506	2.437402
H	1.799102	4.191308	2.442191
H	0.331731	4.566909	1.547115
H	1.976549	4.977712	-0.458322
H	3.360497	4.420336	0.477378
H	2.961307	3.642854	-1.052931
H	4.145698	1.563035	0.531712
H	1.333234	-0.237913	-1.240675
H	2.221537	0.103190	-2.724824
H	2.503299	-1.394362	-1.866616
H	4.931952	-1.178830	-1.253282
H	4.928954	0.082737	-2.466846
H	5.575497	0.419580	-0.857158
H	-3.005936	1.451529	-2.044455
H	-0.830716	-0.756694	-1.070449
H	-4.897278	0.212588	-0.066652
H	-5.272215	-2.117186	0.599252
H	-3.419777	-3.758821	0.529169
H	1.063674	-4.464499	-1.160676
H	-0.341061	-1.506697	1.618607
H	3.361597	-4.150863	-0.320361
H	1.945646	-1.191214	2.427852
H	3.818935	-2.500945	1.474461

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	1.353478
O1	C15	1.413006
O2	C11	1.206553
O3	C23	1.372703
O3	C20	1.370121
N4	C17	1.150106
C5	C6	1.490328
C5	C9	1.509330
C5	C8	1.507800
C5	C7	1.525541
C6	H29	1.088906
C6	C10	1.484619
C6	C7	1.516470
C7	H30	1.083340
C7	C11	1.465262
C8	H33	1.091480
C8	H31	1.087021
C8	H32	1.091697
C9	H35	1.091720
C9	H34	1.091363
C9	H36	1.089750
C10	C12	1.335592
C10	H37	1.087446
C12	C14	1.498511
C12	C13	1.497699
C13	H39	1.093594
C13	H38	1.086633
C13	H40	1.091705
C14	H42	1.092979
C14	H41	1.093379
C14	H43	1.089748
C15	C16	1.518446
C15	H44	1.093795
C15	C17	1.469116
C16	C18	1.386182
C16	C19	1.390557
C18	C20	1.388548
C18	H45	1.082363
C19	C21	1.385695
C19	H46	1.082751
C20	C22	1.385164
C21	C22	1.386369
C21	H47	1.081550
C22	H48	1.082231
C23	C25	1.390635
C23	C24	1.388671
C24	C26	1.387115
C24	H49	1.082637
C25	H50	1.082248
C25	C27	1.388531
C26	C28	1.388430
C26	H51	1.082157
C27	C28	1.388246
C27	H52	1.082304
C28	H53	1.081697

Solvation input


CPCM Dielectric	-0.03726142Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09054048	Eh
Nuclear Repulsion	2654.18392449	Eh
Electronic Energy	-3864.27446497	Eh
One Electron Energy	-6920.01217363	Eh
Two Electron Energy	3055.73770866	Eh
Potential Energy	-2414.77965625	Eh
Kinetic Energy	1204.68911577	Eh
Virial Ratio	2.00448367
Dispersion correction	-0.033207990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.87384	-28.11355	1.76028
y	8.27266	-8.93380	-0.66114
z	-2.03516	0.35118	-1.68398
μ [Debye]			6.41597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09054048	Eh
Final Single Point Energy	-1210.12374847
CPCM Dielectric	-0.03726142	Eh
Nuclear Repulsion	2654.18392449	Eh
Dispersion correction	-0.033207990	Eh

Report data

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