Imiprothrin_RS_CONF21_water

Title:	Imiprothrin_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411563
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_CONF21_water
O	1.062016	1.206002	-0.002679
O	1.412671	1.295139	-2.211456
O	-1.427318	1.674444	2.428034
O	-1.677779	0.826070	-2.040730
N	-1.270617	1.488031	0.141001
N	-3.198339	0.511508	-0.339000
C	3.825105	-0.049904	0.263721
C	2.899871	-1.195646	0.056285
C	2.871502	-0.018859	-0.921998
C	5.273623	-0.250575	-0.118843
C	3.665807	0.868023	1.450534
C	1.778649	-1.498067	0.980216
C	1.724218	0.879733	-1.117650
C	0.625057	-2.059881	0.612327
C	-0.463108	-2.327554	1.604547
C	0.297079	-2.396264	-0.809246
C	-0.009895	2.133095	-0.064310
C	-1.871625	1.319901	1.363385
C	-2.028706	0.911672	-0.884216
C	-3.177908	0.625572	1.099863
C	-4.087961	-0.404579	-1.014791
C	-3.700210	-1.801941	-0.834531
C	-3.375445	-2.947291	-0.672653
H	3.350557	-2.072510	-0.402317
H	3.343918	-0.225833	-1.874989
H	5.828925	-0.692907	0.710413
H	5.380337	-0.910975	-0.980033
H	5.748485	0.700704	-0.365992
H	2.651167	0.939622	1.830859
H	4.291162	0.502522	2.267390
H	4.005608	1.876045	1.207033
H	1.928162	-1.258447	2.029093
H	-0.171882	-2.053167	2.618253
H	-1.363071	-1.762780	1.347081
H	-0.753416	-3.381233	1.604990
H	-0.112300	-3.406045	-0.888331
H	-0.473458	-1.721151	-1.192191
H	1.155044	-2.329036	-1.475822
H	0.145112	2.843739	0.743152
H	-0.028567	2.673292	-1.007301
H	-3.192223	-0.348085	1.597618
H	-4.013580	1.216646	1.479668
H	-4.118565	-0.156193	-2.075469
H	-5.097823	-0.249140	-0.633574
H	-3.087394	-3.964453	-0.526734

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	1.418553
O1	C13	1.337207
O2	C13	1.210799
O3	C18	1.206891
O4	C19	1.211611
N5	C17	1.430972
N5	C18	1.372480
N5	C19	1.399271
N6	C19	1.351086
N6	C20	1.443522
N6	C21	1.444762
C7	C9	1.521924
C7	C11	1.508804
C7	C10	1.511565
C7	C8	1.487216
C8	C12	1.483997
C8	H24	1.087347
C8	C9	1.530578
C9	C13	1.470377
C9	H25	1.083608
C10	H26	1.091643
C10	H27	1.090488
C10	H28	1.091562
C11	H31	1.091268
C11	H29	1.085941
C11	H30	1.091748
C12	H32	1.086239
C12	C14	1.334823
C14	C16	1.497195
C14	C15	1.496747
C15	H35	1.092940
C15	H33	1.089817
C15	H34	1.093248
C16	H38	1.088553
C16	H37	1.093687
C16	H36	1.092476
C17	H39	1.086755
C17	H40	1.086919
C18	C20	1.502635
C20	H42	1.091773
C20	H41	1.093605
C21	H44	1.090554
C21	C22	1.461323
C21	H43	1.089803
C22	C23	1.201459
C23	H45	1.067185

Solvation input


CPCM Dielectric	-0.05793727Eh
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	-1071.53593058	Eh
Nuclear Repulsion	2081.77725510	Eh
Electronic Energy	-3153.31318568	Eh
One Electron Energy	-5596.26399680	Eh
Two Electron Energy	2442.95081111	Eh
Potential Energy	-2138.40201136	Eh
Kinetic Energy	1066.86608079	Eh
Virial Ratio	2.00437717
Dispersion correction	-0.027560688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82883	-16.10712	-1.27829
y	-12.54968	11.62153	-0.92815
z	6.52478	-5.01004	1.51474
μ [Debye]			5.56294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53593058	Eh
Final Single Point Energy	-1071.56349126
CPCM Dielectric	-0.05793727	Eh
Nuclear Repulsion	2081.7772551	Eh
Dispersion correction	-0.027560688	Eh

Report data

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