Imiprothrin_RS_CONF57_water

Title:	Imiprothrin_RS_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411554
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_RS_CONF57_water
O	0.893144	1.078028	-0.438930
O	2.381284	2.247972	-1.606366
O	-1.021553	2.494324	1.881013
O	-2.078548	0.159282	-1.880222
N	-1.326145	1.551046	-0.190264
N	-3.197051	0.421354	0.119521
C	3.348755	-0.057378	1.041141
C	2.869505	-1.067909	0.059346
C	3.143261	0.361801	-0.409178
C	4.794248	-0.131681	1.472805
C	2.440321	0.443265	2.137223
C	1.520604	-1.679507	0.123825
C	2.126094	1.315795	-0.872089
C	0.915231	-2.251912	-0.919029
C	-0.405498	-2.941282	-0.776672
C	1.530086	-2.252835	-2.289734
C	-0.127015	1.993638	-0.817825
C	-1.649322	1.800349	1.118748
C	-2.206284	0.629368	-0.770189
C	-2.916725	1.040708	1.392499
C	-4.196045	-0.607936	-0.035238
C	-3.837321	-1.848650	0.647509
C	-3.547274	-2.861330	1.225288
H	3.638282	-1.742630	-0.310740
H	4.063110	0.489181	-0.967795
H	5.165205	0.849323	1.774735
H	4.901460	-0.803990	2.326281
H	5.438792	-0.502583	0.675209
H	2.568496	-0.181371	3.023321
H	2.706290	1.463781	2.418019
H	1.382956	0.432289	1.887471
H	1.029796	-1.704301	1.092182
H	-1.159551	-2.486229	-1.423179
H	-0.334256	-3.988961	-1.081516
H	-0.773442	-2.913268	0.248599
H	2.329314	-2.995134	-2.367712
H	0.794506	-2.495112	-3.057145
H	1.970034	-1.286213	-2.542898
H	0.105039	3.002636	-0.479054
H	-0.267363	2.002505	-1.897552
H	-2.746224	0.306107	2.184685
H	-3.715463	1.713102	1.711644
H	-4.350318	-0.794153	-1.097870
H	-5.145564	-0.237943	0.354946
H	-3.294591	-3.762405	1.738333

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	1.328279
O1	C17	1.422191
O2	C13	1.213770
O3	C18	1.206956
O4	C19	1.212217
N5	C19	1.400160
N5	C17	1.423950
N5	C18	1.371170
N6	C20	1.443141
N6	C19	1.347766
N6	C21	1.442698
C7	C10	1.510399
C7	C11	1.509070
C7	C9	1.523602
C7	C8	1.488212
C8	C12	1.482479
C8	H24	1.087764
C8	C9	1.529225
C9	H25	1.083698
C9	C13	1.469360
C10	H26	1.091393
C10	H28	1.090488
C10	H27	1.091749
C11	H30	1.091347
C11	H31	1.086516
C11	H29	1.091682
C12	H32	1.085920
C12	C14	1.334792
C14	C16	1.502291
C14	C15	1.496603
C15	H33	1.092539
C15	H34	1.093452
C15	H35	1.089655
C16	H37	1.090273
C16	H38	1.091790
C16	H36	1.093551
C17	H40	1.088846
C17	H39	1.089354
C18	C20	1.502766
C20	H41	1.093740
C20	H42	1.091764
C21	H44	1.091203
C21	C22	1.460889
C21	H43	1.089800
C22	C23	1.201448
C23	H45	1.067239

Solvation input


CPCM Dielectric	-0.05060909Eh
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	-1071.53531592	Eh
Nuclear Repulsion	2055.01937048	Eh
Electronic Energy	-3126.55468641	Eh
One Electron Energy	-5542.53557204	Eh
Two Electron Energy	2415.98088564	Eh
Potential Energy	-2138.40768958	Eh
Kinetic Energy	1066.87237366	Eh
Virial Ratio	2.00437067
Dispersion correction	-0.025607741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43048	-15.17863	-1.74815
y	-15.22380	13.76271	-1.46109
z	4.01602	-2.50291	1.51311
μ [Debye]			6.95187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53531592	Eh
Final Single Point Energy	-1071.56092366
CPCM Dielectric	-0.05060909	Eh
Nuclear Repulsion	2055.01937048	Eh
Dispersion correction	-0.025607741	Eh

Report data

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