Imiprothrin_RR_CONF114_water

Title:	Imiprothrin_RR_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411733
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_water
O	-0.037112	-0.918449	0.637741
O	-1.438901	-1.428956	-1.041445
O	1.253449	0.011511	-2.174065
O	3.484935	-1.321512	1.565764
N	2.109919	-0.893835	-0.246761
N	3.956562	0.304229	0.002393
C	-2.498652	1.451685	-0.315040
C	-3.472853	0.404623	0.134823
C	-2.016073	0.279304	0.529538
C	-2.481143	2.799931	0.363235
C	-2.156010	1.532051	-1.782116
C	-4.479796	0.660931	1.184258
C	-1.177162	-0.772742	-0.062914
C	-5.782521	0.364081	1.127965
C	-6.692919	0.697702	2.271481
C	-6.463871	-0.295501	-0.031488
C	1.004032	-1.728011	0.116455
C	2.123075	-0.068138	-1.339704
C	3.236448	-0.696677	0.558917
C	3.416662	0.692515	-1.279888
C	5.353337	0.500938	0.317439
C	6.225955	-0.375155	-0.462413
C	6.919886	-1.097580	-1.125577
H	-3.776385	-0.276635	-0.652742
H	-1.765152	0.534631	1.553133
H	-1.519988	3.291974	0.204059
H	-3.255184	3.445577	-0.056160
H	-2.644380	2.738569	1.438073
H	-2.817233	2.252769	-2.266754
H	-1.131438	1.879426	-1.928416
H	-2.272125	0.585910	-2.305650
H	-4.113979	1.144735	2.085352
H	-7.495531	1.365654	1.948272
H	-7.179131	-0.200254	2.661313
H	-6.164388	1.179436	3.093738
H	-5.792682	-0.564811	-0.844283
H	-6.978678	-1.203531	0.291709
H	-7.233603	0.362538	-0.443035
H	1.323973	-2.411137	0.898592
H	0.679681	-2.305819	-0.745418
H	4.061310	0.393547	-2.112200
H	3.243495	1.767426	-1.346747
H	5.506522	0.337473	1.383843
H	5.610084	1.542993	0.124389
H	7.545964	-1.739842	-1.704059

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	1.346054
O1	C17	1.418136
O2	C13	1.206916
O3	C18	1.207788
O4	C19	1.210746
N5	C19	1.398948
N5	C17	1.432048
N5	C18	1.369844
N6	C20	1.444473
N6	C21	1.445313
N6	C19	1.352810
C7	C10	1.509348
C7	C11	1.508700
C7	C8	1.499261
C7	C9	1.523375
C8	C12	1.476801
C8	C9	1.514501
C8	H24	1.084667
C9	H25	1.084389
C9	C13	1.470228
C10	H26	1.091450
C10	H28	1.088893
C10	H27	1.091737
C11	H29	1.091570
C11	H31	1.087545
C11	H30	1.091705
C12	H32	1.086213
C12	C14	1.337304
C14	C16	1.497871
C14	C15	1.499252
C15	H35	1.089734
C15	H33	1.093074
C15	H34	1.093022
C16	H36	1.087961
C16	H38	1.093103
C16	H37	1.092704
C17	H39	1.086629
C17	H40	1.087148
C18	C20	1.501845
C20	H42	1.090821
C20	H41	1.094393
C21	C22	1.461906
C21	H43	1.089681
C21	H44	1.090443
C22	C23	1.201343
C23	H45	1.067294

Solvation input


CPCM Dielectric	-0.05160978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54080822	Eh
Nuclear Repulsion	1913.38359626	Eh
Electronic Energy	-2984.92440448	Eh
One Electron Energy	-5259.46405454	Eh
Two Electron Energy	2274.53965006	Eh
Potential Energy	-2138.40092063	Eh
Kinetic Energy	1066.86011241	Eh
Virial Ratio	2.00438736
Dispersion correction	-0.020727828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.41606	34.48376	1.06770
y	13.20933	-11.41957	1.78976
z	2.21375	-2.02527	0.18848
μ [Debye]			5.31882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54080822	Eh
Final Single Point Energy	-1071.56153605
CPCM Dielectric	-0.05160978	Eh
Nuclear Repulsion	1913.38359626	Eh
Dispersion correction	-0.020727828	Eh

Report data

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