Imiprothrin_RR_CONF116_octanol

Title:	Imiprothrin_RR_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411838
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_CONF116_octanol
O	-0.056865	-1.118910	0.576798
O	-1.513130	-1.504489	-1.087086
O	1.218279	-0.116014	-2.306562
O	3.385236	-1.406353	1.487256
N	2.059058	-1.023776	-0.372456
N	3.883868	0.189985	-0.095276
C	-2.394388	1.394222	-0.145519
C	-3.442926	0.372956	0.188600
C	-2.008319	0.122693	0.596725
C	-2.314948	2.675741	0.648109
C	-2.008092	1.581477	-1.592103
C	-4.458240	0.607143	1.234633
C	-1.211412	-0.915303	-0.080607
C	-5.769504	0.358591	1.149943
C	-6.680668	0.670000	2.299607
C	-6.459319	-0.223471	-0.045451
C	0.969290	-1.885888	-0.032278
C	2.071413	-0.187226	-1.457939
C	3.161666	-0.802623	0.463888
C	3.346633	0.608369	-1.363908
C	5.190675	0.582203	0.367235
C	6.270558	-0.088398	-0.355105
C	7.151053	-0.647904	-0.950155
H	-3.769486	-0.214892	-0.662613
H	-1.763079	0.267113	1.643578
H	-1.328421	3.130345	0.537225
H	-3.051299	3.396283	0.285383
H	-2.488555	2.532772	1.713815
H	-2.149389	0.688774	-2.197591
H	-2.621033	2.370749	-2.032429
H	-0.964787	1.890999	-1.683018
H	-4.090707	1.031967	2.164361
H	-7.189494	-0.230064	2.655498
H	-6.147482	1.109746	3.142758
H	-7.466581	1.368290	1.998528
H	-5.786769	-0.487223	-0.859775
H	-7.014282	-1.123926	0.231670
H	-7.196521	0.480616	-0.442153
H	1.314787	-2.619141	0.692103
H	0.617460	-2.402681	-0.922535
H	4.006654	0.360275	-2.201057
H	3.139263	1.680271	-1.394536
H	5.268450	0.370296	1.434157
H	5.292764	1.663749	0.257522
H	7.926406	-1.141373	-1.492206

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	1.344104
O1	C17	1.418528
O2	C13	1.204647
O3	C18	1.205433
O4	C19	1.209031
N5	C18	1.370490
N5	C19	1.401472
N5	C17	1.430578
N6	C21	1.440658
N6	C20	1.439824
N6	C19	1.348892
C7	C10	1.509453
C7	C11	1.508938
C7	C8	1.501350
C7	C9	1.522091
C8	H24	1.084790
C8	C12	1.476445
C8	C9	1.512381
C9	H25	1.084851
C9	C13	1.473525
C10	H28	1.089178
C10	H27	1.092229
C10	H26	1.091877
C11	H29	1.087887
C11	H30	1.092032
C11	H31	1.092042
C12	C14	1.337297
C12	H32	1.086255
C14	C15	1.499641
C14	C16	1.497868
C15	H35	1.093580
C15	H34	1.090214
C15	H33	1.093470
C16	H37	1.093435
C16	H36	1.088583
C16	H38	1.093882
C17	H39	1.087086
C17	H40	1.087850
C18	C20	1.505988
C20	H41	1.094530
C20	H42	1.092206
C21	H43	1.090539
C21	H44	1.091880
C21	C22	1.462063
C22	C23	1.201001
C23	H45	1.067007

Solvation input


CPCM Dielectric	-0.04293110Eh
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	-1071.54792657	Eh
Nuclear Repulsion	1914.45137283	Eh
Electronic Energy	-2985.99929940	Eh
One Electron Energy	-5261.39391183	Eh
Two Electron Energy	2275.39461243	Eh
Potential Energy	-2138.40909467	Eh
Kinetic Energy	1066.86116811	Eh
Virial Ratio	2.00439304
Dispersion correction	-0.020794509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.73009	33.78747	1.05738
y	14.03304	-12.27642	1.75662
z	3.56767	-3.32436	0.24331
μ [Debye]			5.24804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54792657	Eh
Final Single Point Energy	-1071.56872108
CPCM Dielectric	-0.0429311	Eh
Nuclear Repulsion	1914.45137283	Eh
Dispersion correction	-0.020794509	Eh

Report data

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