Cyphenothrin_RR_CONF57_water

Title:	Cyphenothrin_RR_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413462
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_CONF57_water
O	-0.890889	0.937140	1.379539
O	-0.743691	2.126270	-0.506690
O	-1.977418	-3.507782	-0.980572
N	-3.245167	0.121968	3.531488
C	2.247922	1.141256	-0.379575
C	2.183479	2.555677	0.105645
C	1.241878	1.519054	0.697809
C	1.784171	0.851632	-1.786562
C	3.364951	0.231468	0.072332
C	3.205493	3.157992	0.982845
C	-0.196933	1.585854	0.423022
C	3.704676	4.395347	0.890367
C	3.315012	5.404358	-0.146247
C	4.727506	4.880371	1.873641
C	-2.299164	0.877705	1.214517
C	-2.726387	-0.110107	0.152763
C	-2.814753	0.462888	2.520697
C	-2.107346	-1.351234	0.078455
C	-3.757260	0.221372	-0.714296
C	-2.527894	-2.256719	-0.885010
C	-4.179278	-0.704305	-1.657616
C	-3.563694	-1.942195	-1.754153
C	-0.610866	-3.637248	-0.878239
C	-0.117237	-4.639659	-0.057739
C	0.247075	-2.827181	-1.611327
C	1.255031	-4.835308	0.025318
C	1.616004	-3.029730	-1.513295
C	2.125801	-4.030130	-0.695358
H	1.703407	3.232631	-0.592820
H	1.490495	1.162319	1.690841
H	2.651813	0.790895	-2.445934
H	1.262600	-0.104995	-1.843057
H	1.127240	1.619241	-2.189345
H	3.644854	0.383597	1.113594
H	3.067564	-0.813274	-0.037486
H	4.254911	0.387961	-0.539967
H	3.571798	2.528627	1.788808
H	2.674301	5.008762	-0.931262
H	2.793422	6.246683	0.315085
H	4.204060	5.820743	-0.624995
H	4.956159	4.133909	2.633739
H	5.659667	5.147574	1.369515
H	4.382735	5.784969	2.381254
H	-2.718039	1.866122	0.997734
H	-1.313493	-1.615147	0.767146
H	-4.229353	1.193450	-0.651514
H	-4.982904	-0.454098	-2.336857
H	-3.882118	-2.661162	-2.497917
H	-0.799028	-5.262398	0.507200
H	-0.142437	-2.050532	-2.258140
H	1.641672	-5.617725	0.664892
H	2.286169	-2.401448	-2.085712
H	3.194388	-4.182486	-0.624419

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	1.419156
O1	C11	1.348084
O2	C11	1.206382
O3	C20	1.370151
O3	C23	1.376480
N4	C17	1.150296
C5	C9	1.509864
C5	C8	1.509490
C5	C6	1.496722
C5	C7	1.521714
C6	H29	1.084707
C6	C10	1.475390
C6	C7	1.520479
C7	C11	1.466338
C7	H30	1.084058
C8	H32	1.091038
C8	H31	1.091450
C8	H33	1.087665
C9	H36	1.091526
C9	H35	1.091781
C9	H34	1.088906
C10	H37	1.086212
C10	C12	1.337454
C12	C14	1.499419
C12	C13	1.498169
C13	H39	1.092884
C13	H40	1.092237
C13	H38	1.087775
C14	H42	1.092916
C14	H41	1.089604
C14	H43	1.093085
C15	H44	1.095180
C15	C17	1.464244
C15	C16	1.511825
C16	C19	1.387216
C16	C18	1.388931
C18	C20	1.387454
C18	H45	1.083581
C19	H46	1.082474
C19	C21	1.387382
C20	C22	1.388242
C21	H47	1.081567
C21	C22	1.385870
C22	H48	1.082355
C23	C24	1.386260
C23	C25	1.389133
C24	C26	1.388631
C24	H49	1.082497
C25	H50	1.083176
C25	C27	1.387301
C26	H51	1.081999
C26	C28	1.387777
C27	H52	1.082368
C27	C28	1.389141
C28	H53	1.081722

Solvation input


CPCM Dielectric	-0.03687015Eh
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	-1210.09379926	Eh
Nuclear Repulsion	2527.13738884	Eh
Electronic Energy	-3737.23118810	Eh
One Electron Energy	-6665.51515286	Eh
Two Electron Energy	2928.28396476	Eh
Potential Energy	-2414.78716667	Eh
Kinetic Energy	1204.69336741	Eh
Virial Ratio	2.00448283
Dispersion correction	-0.027529748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.73171	-31.94740	1.78432
y	19.52298	-18.99758	0.52539
z	-5.43488	4.17810	-1.25677
μ [Debye]			5.70593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09379926	Eh
Final Single Point Energy	-1210.12132901
CPCM Dielectric	-0.03687015	Eh
Nuclear Repulsion	2527.13738884	Eh
Dispersion correction	-0.027529748	Eh

Report data

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