Imiprothrin_RR_CONF37_gas

Title:	Imiprothrin_RR_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418668
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF37_gas
O	0.233134	1.551942	1.261876
O	0.126710	-0.679474	1.091103
O	3.235648	-0.856744	2.046550
O	1.973742	2.151779	-1.140093
N	2.433090	0.844239	0.713331
N	3.298741	0.268742	-1.240983
C	-2.149809	0.325245	-0.931610
C	-2.683728	-0.498362	0.196677
C	-1.763562	0.664092	0.497464
C	-3.042770	1.329618	-1.619601
C	-1.128279	-0.286852	-1.860184
C	-4.103757	-0.472054	0.616836
C	-0.393821	0.398656	0.980667
C	-4.604735	-1.113721	1.673994
C	-6.068852	-1.064966	1.991113
C	-3.776762	-1.927608	2.621022
C	1.588120	1.514513	1.655256
C	3.097210	-0.336034	0.978531
C	2.505239	1.199077	-0.635717
C	3.642364	-0.807732	-0.352882
C	3.388090	0.161081	-2.672836
C	2.532731	-0.896011	-3.209583
C	1.830692	-1.776821	-3.621681
H	-2.193488	-1.461129	0.303602
H	-2.213439	1.569141	0.889908
H	-3.644195	0.846201	-2.392142
H	-3.723387	1.832796	-0.933395
H	-2.439562	2.100322	-2.101385
H	-1.631823	-0.754572	-2.708405
H	-0.453638	0.474870	-2.255454
H	-0.521990	-1.051592	-1.378652
H	-4.790031	0.098930	-0.000774
H	-6.623537	-0.454054	1.279819
H	-6.505694	-2.066958	1.983423
H	-6.241992	-0.659017	2.990941
H	-4.078646	-2.978045	2.598365
H	-2.709704	-1.879647	2.413600
H	-3.927187	-1.586561	3.648188
H	1.875301	2.559564	1.746814
H	1.716859	1.012387	2.615273
H	4.719509	-0.980605	-0.292414
H	3.157229	-1.749675	-0.630681
H	4.425547	-0.024288	-2.963198
H	3.106420	1.123765	-3.101079
H	1.201101	-2.551657	-3.988161

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	C13	1.342468
O1	C17	1.411430
O2	C13	1.202295
O3	C18	1.196231
O4	C19	1.201884
N5	C19	1.396798
N5	C17	1.431944
N5	C18	1.380011
N6	C19	1.364374
N6	C21	1.438672
N6	C20	1.437218
C7	C9	1.518636
C7	C10	1.509793
C7	C11	1.510111
C7	C8	1.495470
C8	C12	1.481117
C8	H24	1.085674
C8	C9	1.512771
C9	H25	1.084212
C9	C13	1.476527
C10	H28	1.090853
C10	H27	1.089636
C10	H26	1.091890
C11	H31	1.088249
C11	H29	1.091695
C11	H30	1.091604
C12	H32	1.085558
C12	C14	1.334278
C14	C15	1.498860
C14	C16	1.498270
C15	H35	1.092899
C15	H34	1.093105
C15	H33	1.089416
C16	H38	1.092708
C16	H37	1.088089
C16	H36	1.093190
C17	H40	1.091026
C17	H39	1.087652
C18	C20	1.514052
C20	H42	1.095347
C20	H41	1.092604
C21	C22	1.461910
C21	H43	1.093155
C21	H44	1.090638
C22	C23	1.199379
C23	H45	1.063515

Total SCF energy

	Value	Units
Total Energy	-1071.51529393	Eh
Nuclear Repulsion	2007.62506744	Eh
Electronic Energy	-3079.14036137	Eh
One Electron Energy	-5447.56275688	Eh
Two Electron Energy	2368.42239551	Eh
Potential Energy	-2138.45966291	Eh
Kinetic Energy	1066.94436898	Eh
Virial Ratio	2.00428413
Dispersion correction	-0.023685549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.69134	29.70969	0.01835
y	-6.17004	6.09571	-0.07433
z	-1.96699	1.21854	-0.74845
μ [Debye]			1.91234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51529393	Eh
Final Single Point Energy	-1071.53897948
Nuclear Repulsion	2007.62506744	Eh
Dispersion correction	-0.023685549	Eh

Report data

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