Imiprothrin_RR_CONF43_water

Title:	Imiprothrin_RR_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411672
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_CONF43_water
O	0.249175	1.206761	1.464915
O	-0.365060	-0.856864	0.854212
O	2.006129	2.363070	-0.730205
O	2.584363	-1.851196	0.906874
N	2.187057	0.378164	0.409631
N	2.748807	-1.001767	-1.226829
C	-2.313456	1.230517	-0.727811
C	-3.028485	0.169523	0.046649
C	-1.929982	0.954630	0.718833
C	-2.995370	2.552078	-0.980133
C	-1.380657	0.821600	-1.841856
C	-4.440315	0.317675	0.485566
C	-0.640190	0.308759	1.015438
C	-5.003155	-0.376212	1.478247
C	-6.446307	-0.196368	1.836235
C	-4.261002	-1.380514	2.304289
C	1.591994	0.787441	1.648853
C	2.269325	1.184508	-0.694966
C	2.516743	-0.948405	0.102807
C	2.738295	0.311661	-1.824286
C	3.421751	-2.116632	-1.850304
C	4.874310	-1.960138	-1.872577
C	6.066441	-1.814590	-1.901118
H	-2.738957	-0.844876	-0.215787
H	-2.219122	1.728199	1.422289
H	-2.254644	3.335021	-1.152123
H	-3.627577	2.495320	-1.868830
H	-3.619941	2.869232	-0.145181
H	-1.932742	0.747445	-2.780825
H	-0.595124	1.567207	-1.982425
H	-0.903995	-0.143419	-1.671221
H	-5.057276	1.024295	-0.061766
H	-6.992190	-1.139171	1.748561
H	-6.554129	0.126371	2.874837
H	-6.938890	0.539123	1.200632
H	-4.346536	-1.141601	3.367265
H	-4.692418	-2.377083	2.179019
H	-3.201563	-1.442003	2.060028
H	2.108930	1.656024	2.047213
H	1.670983	-0.028969	2.365004
H	2.053964	0.374512	-2.673008
H	3.732177	0.627847	-2.156221
H	3.049521	-2.223694	-2.870126
H	3.150439	-3.032672	-1.325752
H	7.126700	-1.689241	-1.929362

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	1.341420
O1	C17	1.418741
O2	C13	1.208457
O3	C18	1.208107
O4	C19	1.210838
N5	C18	1.370071
N5	C17	1.434322
N5	C19	1.400935
N6	C19	1.350790
N6	C21	1.443779
N6	C20	1.442969
C7	C9	1.521823
C7	C10	1.508375
C7	C11	1.509445
C7	C8	1.495581
C8	C12	1.485887
C8	H24	1.087062
C8	C9	1.508288
C9	H25	1.084832
C9	C13	1.472646
C10	H26	1.091446
C10	H27	1.092103
C10	H28	1.089872
C11	H31	1.089764
C11	H29	1.091769
C11	H30	1.092132
C12	C14	1.335546
C12	H32	1.086059
C14	C15	1.497727
C14	C16	1.497250
C15	H35	1.089760
C15	H34	1.092923
C15	H33	1.092956
C16	H36	1.092846
C16	H38	1.088970
C16	H37	1.093143
C17	H39	1.086439
C17	H40	1.088870
C18	C20	1.502384
C20	H41	1.092057
C20	H42	1.094512
C21	H44	1.089906
C21	C22	1.461135
C21	H43	1.090896
C22	C23	1.201322
C23	H45	1.068016

Solvation input


CPCM Dielectric	-0.05115903Eh
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	-1071.53829587	Eh
Nuclear Repulsion	1985.41191734	Eh
Electronic Energy	-3056.95021320	Eh
One Electron Energy	-5403.56427543	Eh
Two Electron Energy	2346.61406222	Eh
Potential Energy	-2138.39781412	Eh
Kinetic Energy	1066.85951825	Eh
Virial Ratio	2.00438556
Dispersion correction	-0.023308272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.66634	30.63479	-0.03155
y	2.44346	-1.93403	0.50943
z	-1.58202	0.19079	-1.39123
μ [Debye]			3.76670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53829587	Eh
Final Single Point Energy	-1071.56160414
CPCM Dielectric	-0.05115903	Eh
Nuclear Repulsion	1985.41191734	Eh
Dispersion correction	-0.023308272	Eh

Report data

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