Cyphenothrin_RR_CONF112_water

Title:	Cyphenothrin_RR_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458816
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_CONF112_water
O	-1.217324	1.947703	-0.605079
O	0.485185	0.519899	-0.861896
O	-2.046113	-3.748684	0.066010
N	-4.245680	2.325015	-1.852761
C	1.495656	2.191041	1.632964
C	2.311506	2.520298	0.420028
C	0.807820	2.576749	0.327157
C	1.460288	0.764855	2.122654
C	1.395523	3.206387	2.742876
C	3.080029	3.785791	0.311424
C	0.064142	1.567359	-0.436396
C	4.397581	3.901423	0.498129
C	5.289967	2.755497	0.861993
C	5.087795	5.223849	0.359080
C	-2.091585	0.995739	-1.203255
C	-2.428877	-0.120811	-0.243888
C	-3.290476	1.754413	-1.561809
C	-2.091848	-1.423783	-0.573665
C	-3.027336	0.170930	0.977125
C	-2.339218	-2.440569	0.339823
C	-3.290005	-0.858101	1.866317
C	-2.939113	-2.164832	1.558812
C	-0.879832	-4.071055	-0.584912
C	-0.929886	-5.150213	-1.455746
C	0.314258	-3.398628	-0.353068
C	0.228008	-5.560975	-2.100566
C	1.461042	-3.814345	-1.015124
C	1.425631	-4.891751	-1.890107
H	2.761449	1.655103	-0.058271
H	0.356693	3.563223	0.328870
H	1.659208	0.034479	1.340803
H	2.221750	0.628373	2.892740
H	0.494308	0.526047	2.572244
H	2.257910	3.127595	3.408003
H	1.355712	4.230114	2.372448
H	0.499404	3.032718	3.341087
H	2.514391	4.680359	0.067164
H	6.060987	2.606670	0.101764
H	5.817843	2.966575	1.795442
H	4.757439	1.814646	0.990078
H	5.587331	5.503358	1.290164
H	5.866389	5.181672	-0.406910
H	4.396652	6.023290	0.093197
H	-1.669160	0.593130	-2.128994
H	-1.632762	-1.637309	-1.531159
H	-3.291105	1.189167	1.234969
H	-3.761519	-0.643342	2.815706
H	-3.130766	-2.966234	2.260582
H	-1.866830	-5.666507	-1.622133
H	0.362464	-2.562181	0.333084
H	0.187140	-6.404776	-2.776755
H	2.390469	-3.289119	-0.838622
H	2.324909	-5.209155	-2.400545

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	1.347320
O1	C15	1.424213
O2	C11	1.206441
O3	C20	1.368228
O3	C23	1.373985
N4	C17	1.150067
C5	C7	1.525458
C5	C8	1.508328
C5	C6	1.498411
C5	C9	1.507600
C6	C7	1.507608
C6	H29	1.086177
C6	C10	1.484552
C7	C11	1.467971
C7	H30	1.084735
C8	H33	1.091915
C8	H32	1.091551
C8	H31	1.088260
C9	H34	1.091931
C9	H35	1.089412
C9	H36	1.091351
C10	C12	1.335729
C10	H37	1.086214
C12	C13	1.497296
C12	C14	1.498179
C13	H39	1.092947
C13	H40	1.088665
C13	H38	1.092964
C14	H41	1.092968
C14	H42	1.093036
C14	H43	1.089715
C15	H44	1.094317
C15	C17	1.463382
C15	C16	1.510243
C16	C19	1.390733
C16	C18	1.385669
C18	C20	1.389067
C18	H45	1.083120
C19	C21	1.385122
C19	H46	1.082989
C20	C22	1.386304
C21	H47	1.081567
C21	C22	1.387527
C22	H48	1.082339
C23	C24	1.387602
C23	C25	1.389878
C24	H49	1.082639
C24	C26	1.387529
C25	H50	1.082946
C25	C27	1.387895
C26	H51	1.082082
C26	C28	1.387968
C27	H52	1.082058
C27	C28	1.388399
C28	H53	1.081662

Solvation input


CPCM Dielectric	-0.03482720Eh
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	-1210.09263209	Eh
Nuclear Repulsion	2488.97308828	Eh
Electronic Energy	-3699.06572037	Eh
One Electron Energy	-6589.36470565	Eh
Two Electron Energy	2890.29898528	Eh
Potential Energy	-2414.79141217	Eh
Kinetic Energy	1204.69878008	Eh
Virial Ratio	2.00447734
Dispersion correction	-0.026619119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.25515	-32.27734	1.97781
y	17.71057	-17.72034	-0.00977
z	14.58373	-13.33088	1.25285
μ [Debye]			5.95100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09263209	Eh
Final Single Point Energy	-1210.11925121
CPCM Dielectric	-0.0348272	Eh
Nuclear Repulsion	2488.97308828	Eh
Dispersion correction	-0.026619119	Eh

Report data

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