Imiprothrin_RR_CONF208_octanol

Title:	Imiprothrin_RR_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411800
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_CONF208_octanol
O	0.403114	1.169225	0.811612
O	-0.646553	2.403546	-0.740509
O	1.463800	0.188533	-2.105819
O	3.733630	0.157830	1.841560
N	2.449313	0.489719	-0.057236
N	3.936141	-1.140571	-0.048750
C	-3.150274	1.727790	1.025956
C	-3.139541	0.860273	-0.194677
C	-1.897324	0.939230	0.676378
C	-3.884266	1.269541	2.263597
C	-3.198742	3.224434	0.838974
C	-3.882761	-0.412195	-0.279700
C	-0.687700	1.592266	0.149798
C	-4.642283	-0.821754	-1.301673
C	-5.338574	-2.148867	-1.254826
C	-4.876247	-0.045168	-2.561794
C	1.684276	1.610130	0.392944
C	2.263052	-0.133105	-1.263103
C	3.423681	-0.153929	0.715108
C	3.240756	-1.278534	-1.302703
C	4.880550	-2.112842	0.438539
C	4.237874	-3.336809	0.914591
C	3.714479	-4.350218	1.291000
H	-3.052718	1.414908	-1.122702
H	-1.705933	0.086603	1.318393
H	-3.507955	1.793609	3.144367
H	-4.950583	1.490083	2.179638
H	-3.780577	0.201543	2.451554
H	-2.767912	3.556221	-0.102679
H	-4.238734	3.557009	0.854545
H	-2.678749	3.739681	1.649454
H	-3.795515	-1.074818	0.576576
H	-5.127370	-2.695913	-0.335823
H	-6.422545	-2.027224	-1.331782
H	-5.040017	-2.778753	-2.097420
H	-5.947328	0.063861	-2.750657
H	-4.442856	0.952817	-2.553517
H	-4.465817	-0.578221	-3.423769
H	1.616365	2.351175	-0.400775
H	2.185306	2.053257	1.250433
H	2.703775	-2.228592	-1.381163
H	3.909483	-1.189118	-2.161924
H	5.469280	-1.664937	1.239764
H	5.581498	-2.355172	-0.362691
H	3.246194	-5.244495	1.637092

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	1.418117
O1	C13	1.344186
O2	C13	1.205203
O3	C18	1.205166
O4	C19	1.209196
N5	C18	1.369934
N5	C17	1.429428
N5	C19	1.400068
N6	C21	1.440371
N6	C20	1.440483
N6	C19	1.348909
C7	C9	1.521156
C7	C8	1.497547
C7	C10	1.510130
C7	C11	1.509058
C8	C9	1.519235
C8	H24	1.084615
C8	C12	1.476069
C9	H25	1.084337
C9	C13	1.472051
C10	H26	1.091793
C10	H27	1.092117
C10	H28	1.089357
C11	H29	1.087386
C11	H30	1.091985
C11	H31	1.092131
C12	C14	1.337550
C12	H32	1.086227
C14	C15	1.499415
C14	C16	1.498576
C15	H33	1.090153
C15	H35	1.093553
C15	H34	1.093486
C16	H38	1.093435
C16	H36	1.093056
C16	H37	1.088058
C17	H40	1.087511
C17	H39	1.088003
C18	C20	1.506480
C20	H42	1.092452
C20	H41	1.094127
C21	H43	1.090497
C21	C22	1.462106
C21	H44	1.091797
C22	C23	1.201093
C23	H45	1.067147

Solvation input


CPCM Dielectric	-0.04315569Eh
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	-1071.54815919	Eh
Nuclear Repulsion	1906.99398459	Eh
Electronic Energy	-2978.54214377	Eh
One Electron Energy	-5246.70036230	Eh
Two Electron Energy	2268.15821853	Eh
Potential Energy	-2138.41050350	Eh
Kinetic Energy	1066.86234432	Eh
Virial Ratio	2.00439215
Dispersion correction	-0.019828066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54536	35.07228	0.52692
y	-1.14530	-0.47925	-1.62454
z	-1.63790	1.57800	-0.05991
μ [Debye]			4.34371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54815919	Eh
Final Single Point Energy	-1071.56798725
CPCM Dielectric	-0.04315569	Eh
Nuclear Repulsion	1906.99398459	Eh
Dispersion correction	-0.019828066	Eh

Report data

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