Imiprothrin_RR_CONF281_water

Title:	Imiprothrin_RR_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411693
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_CONF281_water
O	-0.020110	0.317469	-0.278660
O	-1.277326	1.503220	-1.689484
O	1.455999	-2.581236	-1.151071
O	3.210374	1.367518	0.292619
N	2.106617	-0.434472	-0.651593
N	3.779751	-0.818774	0.743982
C	-2.949838	2.016351	0.955317
C	-3.634362	1.027359	0.079353
C	-2.168137	0.819113	0.430138
C	-3.210858	1.993944	2.442135
C	-2.688301	3.402618	0.421834
C	-4.669539	0.086520	0.573317
C	-1.152672	0.938201	-0.625565
C	-5.079967	-1.000534	-0.085669
C	-6.178634	-1.868402	0.446393
C	-4.499027	-1.436235	-1.395711
C	1.028222	0.282469	-1.243287
C	2.203699	-1.802923	-0.611772
C	3.073269	0.171565	0.159431
C	3.417917	-2.113368	0.218140
C	5.050909	-0.581464	1.385605
C	6.167595	-0.606485	0.444436
C	7.090815	-0.630108	-0.323405
H	-3.778163	1.366505	-0.943212
H	-1.952826	0.060328	1.173455
H	-4.113580	2.558656	2.683332
H	-3.333993	0.984248	2.833131
H	-2.380447	2.455118	2.979283
H	-3.523517	4.054021	0.685819
H	-1.786608	3.830965	0.863152
H	-2.584517	3.434282	-0.660435
H	-5.145173	0.325566	1.519801
H	-5.823818	-2.886947	0.622626
H	-6.589945	-1.486386	1.380379
H	-6.996556	-1.948273	-0.274264
H	-3.591950	-0.896133	-1.666641
H	-4.259407	-2.502414	-1.372613
H	-5.223491	-1.301733	-2.204495
H	0.707072	-0.231702	-2.148610
H	1.362428	1.285963	-1.502401
H	3.182918	-2.830390	1.005852
H	4.201962	-2.539939	-0.415648
H	5.199577	-1.341055	2.153565
H	5.014855	0.376890	1.903136
H	7.909456	-0.660390	-1.006875

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	1.337291
O1	C17	1.425037
O2	C13	1.211078
O3	C18	1.206511
O4	C19	1.211132
N5	C17	1.423742
N5	C19	1.399806
N5	C18	1.372468
N6	C20	1.443401
N6	C21	1.443551
N6	C19	1.349662
C7	C9	1.523236
C7	C10	1.509722
C7	C11	1.508225
C7	C8	1.487949
C8	C9	1.521917
C8	H24	1.086894
C8	C12	1.483499
C9	H25	1.083805
C9	C13	1.469646
C10	H28	1.091234
C10	H26	1.091780
C10	H27	1.089737
C11	H29	1.091604
C11	H31	1.087695
C11	H30	1.091464
C12	C14	1.335814
C12	H32	1.085911
C14	C15	1.497783
C14	C16	1.497844
C15	H33	1.092880
C15	H34	1.089698
C15	H35	1.093034
C16	H36	1.089909
C16	H37	1.093018
C16	H38	1.094107
C17	H39	1.089550
C17	H40	1.088960
C18	C20	1.503148
C20	H41	1.090796
C20	H42	1.094704
C21	C22	1.460621
C21	H43	1.090341
C21	H44	1.089762
C22	C23	1.201030
C23	H45	1.066875

Solvation input


CPCM Dielectric	-0.04858623Eh
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	-1071.54056417	Eh
Nuclear Repulsion	1899.27217140	Eh
Electronic Energy	-2970.81273557	Eh
One Electron Energy	-5230.93413621	Eh
Two Electron Energy	2260.12140064	Eh
Potential Energy	-2138.40303152	Eh
Kinetic Energy	1066.86246735	Eh
Virial Ratio	2.00438491
Dispersion correction	-0.020114011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.61869	32.54095	0.92226
y	1.80517	-3.25559	-1.45041
z	6.89991	-5.31107	1.58884
μ [Debye]			5.94947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54056417	Eh
Final Single Point Energy	-1071.56067818
CPCM Dielectric	-0.04858623	Eh
Nuclear Repulsion	1899.2721714	Eh
Dispersion correction	-0.020114011	Eh

Report data

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