Imiprothrin_RR_CONF114_octanol

Title:	Imiprothrin_RR_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418656
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_CONF114_octanol
O	-0.038844	-0.885744	0.665079
O	-1.458814	-1.482451	-0.967894
O	1.243940	0.025232	-2.099222
O	3.508694	-1.401275	1.586345
N	2.113046	-0.916230	-0.196852
N	4.039954	0.148198	-0.033031
C	-2.536131	1.418003	-0.336254
C	-3.495022	0.373509	0.154145
C	-2.035279	0.279648	0.541455
C	-2.539552	2.787920	0.297148
C	-2.202060	1.453460	-1.807271
C	-4.498042	0.652425	1.202692
C	-1.189097	-0.785343	-0.022892
C	-5.810548	0.405827	1.135364
C	-6.713280	0.745589	2.283241
C	-6.507736	-0.202592	-0.042671
C	0.992920	-1.725438	0.174317
C	2.130561	-0.092531	-1.290349
C	3.274428	-0.782647	0.574284
C	3.459711	0.613927	-1.265410
C	5.406928	0.420652	0.332480
C	6.360930	-0.263581	-0.538496
C	7.130120	-0.823898	-1.271400
H	-3.795626	-0.337632	-0.607833
H	-1.781582	0.568291	1.555905
H	-1.587684	3.292736	0.120420
H	-3.326467	3.406865	-0.139301
H	-2.699697	2.760287	1.374238
H	-2.886151	2.134156	-2.318311
H	-1.188583	1.825007	-1.972486
H	-2.288975	0.484192	-2.293578
H	-4.118915	1.104890	2.114751
H	-7.481794	1.461688	1.979162
H	-7.243993	-0.140255	2.642825
H	-6.169302	1.175247	3.124682
H	-5.845774	-0.441891	-0.872550
H	-7.025536	-1.121150	0.245893
H	-7.276666	0.475695	-0.422281
H	1.297421	-2.394897	0.975293
H	0.662899	-2.316107	-0.677550
H	4.051636	0.329466	-2.141252
H	3.326087	1.698056	-1.278358
H	5.562281	0.120276	1.369151
H	5.579612	1.498196	0.290371
H	7.817864	-1.321492	-1.918299

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	1.344049
O1	C17	1.417911
O2	C13	1.204880
O3	C18	1.205919
O4	C19	1.209069
N5	C19	1.400465
N5	C17	1.430827
N5	C18	1.369132
N6	C20	1.439564
N6	C21	1.440988
N6	C19	1.349568
C7	C10	1.509266
C7	C11	1.508891
C7	C8	1.500310
C7	C9	1.522195
C8	C12	1.477597
C8	C9	1.513165
C8	H24	1.084756
C9	H25	1.084798
C9	C13	1.472657
C10	H26	1.091845
C10	H28	1.089281
C10	H27	1.092161
C11	H29	1.092012
C11	H31	1.087901
C11	H30	1.092007
C12	H32	1.086422
C12	C14	1.337167
C14	C16	1.498002
C14	C15	1.499328
C15	H35	1.090202
C15	H33	1.093561
C15	H34	1.093470
C16	H36	1.088190
C16	H38	1.093357
C16	H37	1.093222
C17	H39	1.087409
C17	H40	1.087879
C18	C20	1.505438
C20	H42	1.092410
C20	H41	1.094711
C21	C22	1.461812
C21	H43	1.090434
C21	H44	1.092105
C22	C23	1.201148
C23	H45	1.067272

Solvation input


CPCM Dielectric	-0.04175984Eh
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	-1071.54790265	Eh
Nuclear Repulsion	1907.13419744	Eh
Electronic Energy	-2978.68210009	Eh
One Electron Energy	-5246.85269571	Eh
Two Electron Energy	2268.17059563	Eh
Potential Energy	-2138.41349335	Eh
Kinetic Energy	1066.86559070	Eh
Virial Ratio	2.00438885
Dispersion correction	-0.020614886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.83824	34.88399	1.04575
y	13.48540	-11.80486	1.68054
z	1.95526	-1.81044	0.14482
μ [Debye]			5.04454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54790265	Eh
Final Single Point Energy	-1071.56851754
CPCM Dielectric	-0.04175984	Eh
Nuclear Repulsion	1907.13419744	Eh
Dispersion correction	-0.020614886	Eh

Report data

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