Imiprothrin_RR_CONF12_octanol

Title:	Imiprothrin_RR_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411836
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_CONF12_octanol
O	0.334619	1.991552	0.898702
O	0.268071	-0.065241	1.774674
O	3.422987	-0.056825	2.155936
O	1.872528	1.846397	-1.683993
N	2.497042	1.156958	0.432578
N	3.295745	0.070766	-1.319684
C	-2.094913	0.134577	-0.486992
C	-2.552059	-0.341409	0.865843
C	-1.692886	0.884100	0.771720
C	-3.081857	0.827596	-1.390951
C	-1.066031	-0.679902	-1.231869
C	-3.961585	-0.214262	1.316108
C	-0.287143	0.849885	1.220790
C	-4.886989	-1.171736	1.211406
C	-6.278780	-0.971154	1.729015
C	-4.627788	-2.506581	0.583383
C	1.719508	2.108348	1.170324
C	3.232573	0.137196	0.982978
C	2.492578	1.097415	-0.963853
C	3.761797	-0.668470	-0.174618
C	3.333035	-0.467252	-2.656275
C	2.398534	-1.579288	-2.827230
C	1.641399	-2.504626	-2.941931
H	-2.033151	-1.230027	1.215324
H	-2.178191	1.847056	0.901590
H	-3.664028	0.095882	-1.955760
H	-3.785062	1.453403	-0.841793
H	-2.564229	1.464521	-2.111030
H	-1.560538	-1.417720	-1.867390
H	-0.462821	-0.043846	-1.882859
H	-0.390838	-1.223898	-0.571670
H	-4.246439	0.728902	1.774352
H	-7.016500	-1.085155	0.930201
H	-6.527456	-1.719254	2.486626
H	-6.414836	0.014439	2.174710
H	-5.333957	-2.689664	-0.230864
H	-3.622426	-2.604527	0.176361
H	-4.777002	-3.313810	1.305685
H	1.980826	3.121956	0.876504
H	1.937835	1.980248	2.230459
H	4.851175	-0.737006	-0.137413
H	3.350724	-1.682218	-0.136656
H	4.349263	-0.797778	-2.880049
H	3.101656	0.328473	-3.364938
H	0.975567	-3.331911	-3.049241

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	C17	1.416099
O1	C13	1.339303
O2	C13	1.205199
O3	C18	1.204048
O4	C19	1.209974
N5	C19	1.397707
N5	C18	1.372538
N5	C17	1.433168
N6	C19	1.351185
N6	C21	1.441294
N6	C20	1.440434
C7	C8	1.505227
C7	C9	1.519133
C7	C10	1.507142
C7	C11	1.508912
C8	C9	1.499637
C8	C12	1.485149
C8	H24	1.086759
C9	H25	1.086127
C9	C13	1.476126
C10	H28	1.091845
C10	H27	1.089819
C10	H26	1.092400
C11	H30	1.091887
C11	H29	1.092154
C11	H31	1.089807
C12	H32	1.086595
C12	C14	1.335699
C14	C15	1.498411
C14	C16	1.497801
C15	H33	1.093312
C15	H34	1.093374
C15	H35	1.090206
C16	H37	1.089042
C16	H36	1.093248
C16	H38	1.093437
C17	H40	1.089937
C17	H39	1.087207
C18	C20	1.506388
C20	H41	1.092166
C20	H42	1.094581
C21	C22	1.462581
C21	H43	1.091807
C21	H44	1.090375
C22	C23	1.201108
C23	H45	1.067356

Solvation input


CPCM Dielectric	-0.04267226Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54578922	Eh
Nuclear Repulsion	2001.95991692	Eh
Electronic Energy	-3073.50570613	Eh
One Electron Energy	-5436.79007250	Eh
Two Electron Energy	2363.28436637	Eh
Potential Energy	-2138.41943001	Eh
Kinetic Energy	1066.87364079	Eh
Virial Ratio	2.00437929
Dispersion correction	-0.024206279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.65543	31.83875	0.18332
y	-10.42711	9.89405	-0.53307
z	-4.54478	3.13739	-1.40738
μ [Debye]			3.85357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54578922	Eh
Final Single Point Energy	-1071.5699955
CPCM Dielectric	-0.04267226	Eh
Nuclear Repulsion	2001.95991692	Eh
Dispersion correction	-0.024206279	Eh

Report data

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