Cyphenothrin_RR_CONF170_water

Title:	Cyphenothrin_RR_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413518
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_CONF170_water
O	-1.324519	2.099684	0.353403
O	0.328449	0.778275	1.065340
O	-1.237887	-3.676181	-0.813129
N	-2.509071	0.194703	2.903856
C	2.058056	3.404726	1.030589
C	2.214068	2.730431	-0.283804
C	0.810205	2.990513	0.263612
C	2.472827	2.672605	2.283006
C	2.267507	4.897303	1.124165
C	2.650877	3.431904	-1.517058
C	-0.024739	1.843270	0.619159
C	2.365110	3.024910	-2.757274
C	1.537771	1.812482	-3.055303
C	2.849769	3.777635	-3.957789
C	-2.231808	1.012212	0.434819
C	-1.899926	-0.081065	-0.559143
C	-2.351355	0.536678	1.817230
C	-1.739226	-1.402696	-0.173497
C	-1.742180	0.286404	-1.891422
C	-1.387439	-2.352958	-1.123682
C	-1.398855	-0.674952	-2.828340
C	-1.209326	-1.995790	-2.451781
C	-0.756379	-4.052117	0.418030
C	0.321012	-3.411842	1.018417
C	-1.355761	-5.149140	1.018709
C	0.788526	-3.879259	2.238244
C	-0.868555	-5.612806	2.232768
C	0.199247	-4.977513	2.850879
H	2.506054	1.685471	-0.216794
H	0.271780	3.806430	-0.203442
H	1.843229	2.952804	3.129104
H	2.441770	1.590743	2.179544
H	3.499436	2.945203	2.534493
H	1.745062	5.299105	1.993726
H	3.328109	5.128376	1.240046
H	1.903314	5.430241	0.246207
H	3.250977	4.328268	-1.390717
H	0.636512	2.090706	-3.608343
H	2.087399	1.118018	-3.695556
H	1.228009	1.269852	-2.163960
H	3.441740	4.651028	-3.685425
H	3.461558	3.139838	-4.600638
H	2.009584	4.115652	-4.569911
H	-3.200923	1.449547	0.180837
H	-1.874660	-1.694382	0.860481
H	-1.875188	1.314942	-2.201003
H	-1.266168	-0.391628	-3.863848
H	-0.929508	-2.744583	-3.181374
H	0.794369	-2.557827	0.549724
H	-2.192638	-5.638469	0.536817
H	1.625567	-3.380107	2.708436
H	-1.334496	-6.471222	2.698517
H	0.572526	-5.336930	3.800357

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	1.418590
O1	C11	1.351223
O2	C11	1.207491
O3	C20	1.367380
O3	C23	1.374384
N4	C17	1.150034
C5	C7	1.522156
C5	C9	1.510103
C5	C8	1.508835
C5	C6	1.485477
C6	C7	1.529097
C6	H29	1.087055
C6	C10	1.484514
C7	H30	1.083403
C7	C11	1.462775
C8	H32	1.087242
C8	H33	1.091550
C8	H31	1.091232
C9	H35	1.091650
C9	H36	1.089711
C9	H34	1.091114
C10	H37	1.086071
C10	C12	1.336205
C12	C14	1.497573
C12	C13	1.497763
C13	H39	1.092838
C13	H38	1.093403
C13	H40	1.088528
C14	H41	1.089691
C14	H42	1.092852
C14	H43	1.093096
C15	C17	1.466794
C15	C16	1.514385
C15	H44	1.093139
C16	C19	1.391001
C16	C18	1.386094
C18	C20	1.389102
C18	H45	1.082836
C19	C21	1.385602
C19	H46	1.082322
C20	C22	1.386773
C21	H47	1.081737
C21	C22	1.386481
C22	H48	1.082264
C23	C24	1.389672
C23	C25	1.386915
C24	H49	1.083089
C24	C26	1.387453
C25	H50	1.082601
C25	C27	1.387910
C26	H51	1.082068
C26	C28	1.388788
C27	C28	1.387753
C27	H52	1.082082
C28	H53	1.081678

Solvation input


CPCM Dielectric	-0.03700126Eh
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	-1210.09086431	Eh
Nuclear Repulsion	2544.08372214	Eh
Electronic Energy	-3754.17458645	Eh
One Electron Energy	-6700.44998221	Eh
Two Electron Energy	2946.27539576	Eh
Potential Energy	-2414.79215041	Eh
Kinetic Energy	1204.70128610	Eh
Virial Ratio	2.00447379
Dispersion correction	-0.027965399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.68533	-22.19509	0.49023
y	22.58726	-20.92901	1.65825
z	-10.06777	7.87947	-2.18830
μ [Debye]			7.08920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09086431	Eh
Final Single Point Energy	-1210.11882971
CPCM Dielectric	-0.03700126	Eh
Nuclear Repulsion	2544.08372214	Eh
Dispersion correction	-0.027965399	Eh

Report data

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