Imiprothrin_RR_CONF70_water

Title:	Imiprothrin_RR_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411659
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_CONF70_water
O	0.399165	1.765800	1.325163
O	0.286501	1.818939	-0.907501
O	3.408250	1.849699	-1.152901
O	1.717786	-0.798003	2.146226
N	2.474444	0.824838	0.685916
N	3.073705	-1.281248	0.343208
C	-2.804054	1.783973	-0.565588
C	-2.394494	0.353575	-0.403742
C	-1.692443	1.447964	0.403728
C	-4.086127	2.267942	0.071006
C	-2.525474	2.460546	-1.885985
C	-3.209097	-0.637292	0.321404
C	-0.267217	1.703395	0.159890
C	-3.387027	-1.922702	-0.002855
C	-4.257991	-2.804924	0.839690
C	-2.775965	-2.606467	-1.186624
C	1.804703	1.936340	1.296918
C	3.154684	0.864032	-0.505233
C	2.350784	-0.481409	1.162915
C	3.529670	-0.556435	-0.819713
C	2.846010	-2.708078	0.286975
C	1.728239	-3.056207	-0.588073
C	0.822742	-3.317873	-1.332580
H	-1.801207	-0.027183	-1.228143
H	-1.973046	1.486340	1.450164
H	-4.246291	1.866585	1.070658
H	-4.076365	3.356052	0.154819
H	-4.945342	1.990902	-0.542533
H	-3.417535	2.396722	-2.511801
H	-2.298226	3.519224	-1.748608
H	-1.708907	2.005974	-2.440641
H	-3.711577	-0.273541	1.212675
H	-5.084070	-3.214834	0.252969
H	-3.695102	-3.661773	1.219018
H	-4.680537	-2.274064	1.692389
H	-3.556024	-2.977815	-1.856169
H	-2.113183	-1.972086	-1.771311
H	-2.205517	-3.481979	-0.867185
H	2.093327	2.844941	0.769928
H	2.099658	2.026995	2.338830
H	3.018353	-0.874070	-1.733973
H	4.605026	-0.654491	-0.975446
H	2.671864	-3.083254	1.295021
H	3.755839	-3.191985	-0.069764
H	0.021797	-3.554570	-1.996624

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	1.416128
O1	C13	1.343808
O2	C13	1.208006
O3	C18	1.206362
O4	C19	1.211536
N5	C19	1.396102
N5	C17	1.434334
N5	C18	1.372260
N6	C19	1.354355
N6	C21	1.445978
N6	C20	1.444176
C7	C8	1.496654
C7	C11	1.509571
C7	C10	1.511023
C7	C9	1.512665
C8	H24	1.084713
C8	C12	1.473510
C8	C9	1.530546
C9	C13	1.468323
C9	H25	1.084084
C10	H27	1.091377
C10	H26	1.089057
C10	H28	1.091527
C11	H31	1.086766
C11	H30	1.091473
C11	H29	1.091555
C12	H32	1.085894
C12	C14	1.337566
C14	C16	1.497411
C14	C15	1.498925
C15	H33	1.093012
C15	H35	1.089703
C15	H34	1.093126
C16	H37	1.087924
C16	H38	1.092691
C16	H36	1.093015
C17	H39	1.089302
C17	H40	1.086645
C18	C20	1.502411
C20	H41	1.094627
C20	H42	1.090990
C21	C22	1.461614
C21	H44	1.090512
C21	H43	1.089606
C22	C23	1.201118
C23	H45	1.067002

Solvation input


CPCM Dielectric	-0.05361475Eh
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	-1071.53934736	Eh
Nuclear Repulsion	2009.59655755	Eh
Electronic Energy	-3081.13590491	Eh
One Electron Energy	-5452.29477000	Eh
Two Electron Energy	2371.15886508	Eh
Potential Energy	-2138.41802907	Eh
Kinetic Energy	1066.87868170	Eh
Virial Ratio	2.00436851
Dispersion correction	-0.022440802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.53167	29.43953	-0.09214
y	-6.98390	5.49937	-1.48452
z	-5.71764	5.64378	-0.07386
μ [Debye]			3.78527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53934736	Eh
Final Single Point Energy	-1071.56178817
CPCM Dielectric	-0.05361475	Eh
Nuclear Repulsion	2009.59655755	Eh
Dispersion correction	-0.022440802	Eh

Report data

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