Cyphenothrin_RR_CONF24_water

Title:	Cyphenothrin_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413491
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_CONF24_water
O	-1.010233	1.095591	1.341911
O	-0.788314	2.237671	-0.567261
O	-1.598764	-3.059159	-1.544786
N	-3.430051	0.296626	3.423528
C	2.092378	0.898788	-0.316713
C	2.184016	2.375934	-0.078300
C	1.152756	1.567851	0.678774
C	1.579968	0.429351	-1.655301
C	3.113023	-0.034804	0.284823
C	3.289679	2.999441	0.677712
C	-0.278098	1.701115	0.383985
C	4.027585	4.044565	0.288514
C	3.875173	4.761025	-1.017707
C	5.104564	4.594094	1.175486
C	-2.407158	1.021119	1.128887
C	-2.802385	0.004800	0.075973
C	-2.965978	0.623053	2.422987
C	-1.960648	-1.060040	-0.220747
C	-4.034370	0.135614	-0.546197
C	-2.368780	-2.001368	-1.156857
C	-4.430341	-0.819342	-1.472166
C	-3.607253	-1.888440	-1.780102
C	-0.461859	-3.388431	-0.839546
C	-0.536015	-3.797572	0.485064
C	0.750054	-3.354596	-1.510766
C	0.628529	-4.163087	1.144086
C	1.906935	-3.735635	-0.843268
C	1.851381	-4.133284	0.485096
H	1.773643	2.970479	-0.887789
H	1.374777	1.349573	1.717462
H	1.040113	-0.515280	-1.563094
H	0.925265	1.148801	-2.142753
H	2.425925	0.258252	-2.323757
H	3.999782	-0.091535	-0.349160
H	3.432241	0.269087	1.280663
H	2.700207	-1.042689	0.364730
H	3.508382	2.560702	1.647175
H	3.117100	4.333000	-1.670300
H	3.622691	5.811983	-0.855647
H	4.821211	4.754817	-1.564750
H	6.076649	4.566533	0.676644
H	4.912322	5.642921	1.416329
H	5.189500	4.043453	2.112031
H	-2.828937	2.000938	0.878930
H	-1.000032	-1.151822	0.268655
H	-4.680022	0.972395	-0.311429
H	-5.389964	-0.728991	-1.963274
H	-3.914846	-2.630275	-2.505979
H	-1.489115	-3.828594	0.998170
H	0.788002	-3.038494	-2.545428
H	0.576332	-4.477538	2.178012
H	2.854092	-3.712445	-1.365889
H	2.755197	-4.423213	1.004094

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	1.349186
O1	C15	1.415035
O2	C11	1.205438
O3	C23	1.377801
O3	C20	1.364674
N4	C17	1.150218
C5	C6	1.499066
C5	C9	1.508362
C5	C8	1.508228
C5	C7	1.523657
C6	H29	1.084971
C6	C10	1.477432
C6	C7	1.513161
C7	H30	1.084348
C7	C11	1.466971
C8	H31	1.091913
C8	H33	1.091674
C8	H32	1.088050
C9	H36	1.092078
C9	H35	1.089012
C9	H34	1.091556
C10	H37	1.086362
C10	C12	1.337260
C12	C13	1.497584
C12	C14	1.499528
C13	H40	1.092832
C13	H38	1.088006
C13	H39	1.092943
C14	H41	1.092956
C14	H42	1.093161
C14	H43	1.089741
C15	H44	1.095637
C15	C17	1.464729
C15	C16	1.515829
C16	C19	1.386360
C16	C18	1.389406
C18	H45	1.081999
C18	C20	1.388874
C19	C21	1.387859
C19	H46	1.082675
C20	C22	1.391044
C21	H47	1.081770
C21	C22	1.383932
C22	H48	1.082511
C23	C24	1.388340
C23	C25	1.385790
C24	C26	1.387110
C24	H49	1.082885
C25	H50	1.082537
C25	C27	1.388927
C26	H51	1.081946
C26	C28	1.389433
C27	H52	1.082024
C27	C28	1.387718
C28	H53	1.081805

Solvation input


CPCM Dielectric	-0.03626440Eh
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	-1210.09353040	Eh
Nuclear Repulsion	2548.04267410	Eh
Electronic Energy	-3758.13620451	Eh
One Electron Energy	-6707.31905623	Eh
Two Electron Energy	2949.18285172	Eh
Potential Energy	-2414.78049154	Eh
Kinetic Energy	1204.68696113	Eh
Virial Ratio	2.00448795
Dispersion correction	-0.028466232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.07233	-32.28130	1.79103
y	15.05498	-15.01659	0.03839
z	-5.38269	4.54329	-0.83941
μ [Debye]			5.02857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0935304	Eh
Final Single Point Energy	-1210.12199663
CPCM Dielectric	-0.0362644	Eh
Nuclear Repulsion	2548.0426741	Eh
Dispersion correction	-0.028466232	Eh

Report data

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