Imiprothrin_RR_CONF18_water

Title:	Imiprothrin_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411710
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_CONF18_water
O	0.347288	1.984781	0.900754
O	0.258956	-0.042490	1.844333
O	3.408555	-0.110439	2.127855
O	1.845395	1.838593	-1.682392
N	2.503707	1.144610	0.422112
N	3.323356	0.099713	-1.348725
C	-2.058096	0.069484	-0.453086
C	-2.557254	-0.328227	0.908371
C	-1.680764	0.881531	0.775978
C	-3.010152	0.727718	-1.418167
C	-1.019240	-0.790943	-1.128147
C	-3.978020	-0.155073	1.305351
C	-0.286540	0.857132	1.251986
C	-4.915978	-1.100677	1.206679
C	-6.323638	-0.853603	1.655176
C	-4.655252	-2.465629	0.648398
C	1.733063	2.094843	1.171104
C	3.228616	0.108399	0.955037
C	2.488362	1.094376	-0.973922
C	3.759262	-0.675625	-0.212412
C	3.310350	-0.453661	-2.683005
C	2.347031	-1.542962	-2.826310
C	1.565914	-2.450641	-2.921511
H	-2.064274	-1.205093	1.319087
H	-2.158849	1.854191	0.840342
H	-3.578051	-0.025582	-1.968330
H	-3.724368	1.381548	-0.918737
H	-2.463614	1.327899	-2.147979
H	-1.507044	-1.551508	-1.741131
H	-0.392255	-0.192013	-1.791543
H	-0.367902	-1.311532	-0.427008
H	-4.261244	0.813805	1.706945
H	-7.027180	-0.994066	0.830641
H	-6.617066	-1.562245	2.433832
H	-6.459520	0.153826	2.048171
H	-3.635110	-2.597920	0.291458
H	-4.853276	-3.236601	1.397407
H	-5.329269	-2.669979	-0.187189
H	1.998988	3.107763	0.881337
H	1.954578	1.962267	2.229287
H	4.845574	-0.766303	-0.162714
H	3.328160	-1.681546	-0.206106
H	4.311583	-0.814374	-2.922759
H	3.090834	0.342034	-3.394519
H	0.867736	-3.252767	-3.011237

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	1.416183
O1	C13	1.340408
O2	C13	1.207378
O3	C18	1.206553
O4	C19	1.212104
N5	C19	1.397022
N5	C18	1.372310
N5	C17	1.434512
N6	C19	1.351683
N6	C21	1.444540
N6	C20	1.443042
C7	C8	1.503628
C7	C9	1.520657
C7	C10	1.507005
C7	C11	1.508398
C8	C9	1.499759
C8	C12	1.485312
C8	H24	1.086559
C9	H25	1.085714
C9	C13	1.473445
C10	H28	1.091580
C10	H27	1.089508
C10	H26	1.092085
C11	H30	1.091752
C11	H29	1.091861
C11	H31	1.089426
C12	H32	1.086378
C12	C14	1.335540
C14	C15	1.497899
C14	C16	1.497581
C15	H33	1.092959
C15	H34	1.092968
C15	H35	1.089873
C16	H36	1.088851
C16	H38	1.092824
C16	H37	1.092989
C17	H40	1.089218
C17	H39	1.086595
C18	C20	1.503069
C20	H41	1.091222
C20	H42	1.094425
C21	C22	1.461197
C21	H43	1.090900
C21	H44	1.089757
C22	C23	1.201286
C23	H45	1.067197

Solvation input


CPCM Dielectric	-0.05238516Eh
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	-1071.53944257	Eh
Nuclear Repulsion	2005.02825856	Eh
Electronic Energy	-3076.56770113	Eh
One Electron Energy	-5443.02165026	Eh
Two Electron Energy	2366.45394913	Eh
Potential Energy	-2138.41605486	Eh
Kinetic Energy	1066.87661229	Eh
Virial Ratio	2.00437054
Dispersion correction	-0.024392394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.57771	31.76194	0.18423
y	-10.52615	9.95411	-0.57204
z	-4.57095	3.01034	-1.56060
μ [Debye]			4.25070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53944257	Eh
Final Single Point Energy	-1071.56383497
CPCM Dielectric	-0.05238516	Eh
Nuclear Repulsion	2005.02825856	Eh
Dispersion correction	-0.024392394	Eh

Report data

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