Imiprothrin_RR_CONF117_water

Title:	Imiprothrin_RR_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460631
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF117_water
O	-0.062790	-1.025037	0.586503
O	-1.470629	-1.383247	-1.126689
O	1.218256	-0.000573	-2.254211
O	3.408814	-1.352715	1.502908
N	2.067249	-0.937091	-0.337003
N	3.867969	0.314398	-0.019362
C	-2.422891	1.488246	-0.198172
C	-3.447546	0.449386	0.144075
C	-2.005922	0.231903	0.555150
C	-2.361420	2.775721	0.586939
C	-2.043381	1.672833	-1.646789
C	-4.465095	0.650487	1.193781
C	-1.195566	-0.801335	-0.105800
C	-5.751146	0.288310	1.138778
C	-6.669217	0.555888	2.293507
C	-6.403379	-0.398861	-0.021481
C	0.972677	-1.796770	0.001171
C	2.076718	-0.083047	-1.408909
C	3.166500	-0.718412	0.500402
C	3.350600	0.706544	-1.309083
C	5.247248	0.552197	0.341932
C	6.171373	-0.299701	-0.403529
C	6.913402	-1.002180	-1.035070
H	-3.758616	-0.152635	-0.702674
H	-1.766792	0.393522	1.600408
H	-1.379240	3.238763	0.476553
H	-3.103196	3.484365	0.213350
H	-2.539205	2.637147	1.652237
H	-2.665193	2.455742	-2.084946
H	-1.003385	1.990666	-1.742350
H	-2.181983	0.777261	-2.248075
H	-4.120973	1.138151	2.101204
H	-7.506182	1.189809	1.989344
H	-7.107765	-0.372633	2.668157
H	-6.158798	1.046015	3.122288
H	-5.743129	-0.558399	-0.871226
H	-6.795653	-1.372681	0.282249
H	-7.261050	0.180006	-0.373054
H	1.309894	-2.518560	0.739794
H	0.636500	-2.329117	-0.885094
H	4.021306	0.432627	-2.129467
H	3.153928	1.777871	-1.368011
H	5.368231	0.396049	1.413641
H	5.478392	1.601425	0.155087
H	7.574415	-1.627847	-1.592457

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	1.346294
O1	C17	1.417878
O2	C13	1.206854
O3	C18	1.207599
O4	C19	1.210816
N5	C18	1.370570
N5	C19	1.399078
N5	C17	1.432305
N6	C21	1.445508
N6	C20	1.443894
N6	C19	1.352372
C7	C10	1.509228
C7	C11	1.508838
C7	C8	1.498760
C7	C9	1.523074
C8	C12	1.475713
C8	H24	1.084517
C8	C9	1.514781
C9	H25	1.084375
C9	C13	1.470072
C10	H28	1.088885
C10	H27	1.091777
C10	H26	1.091453
C11	H31	1.087568
C11	H29	1.091594
C11	H30	1.091669
C12	H32	1.086118
C12	C14	1.337208
C14	C15	1.499284
C14	C16	1.497936
C15	H34	1.093087
C15	H33	1.093106
C15	H35	1.089784
C16	H37	1.092912
C16	H36	1.087864
C16	H38	1.092836
C17	H39	1.086398
C17	H40	1.087140
C18	C20	1.502063
C20	H42	1.090823
C20	H41	1.094489
C21	H43	1.089761
C21	H44	1.090513
C21	C22	1.461318
C22	C23	1.201219
C23	H45	1.067276

Solvation input


CPCM Dielectric	-0.05221259Eh
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	-1071.54075604	Eh
Nuclear Repulsion	1918.43048808	Eh
Electronic Energy	-2989.97124412	Eh
One Electron Energy	-5269.53309035	Eh
Two Electron Energy	2279.56184622	Eh
Potential Energy	-2138.40698362	Eh
Kinetic Energy	1066.86622758	Eh
Virial Ratio	2.00438155
Dispersion correction	-0.020830120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.64101	33.73769	1.09668
y	13.13449	-11.36314	1.77136
z	3.26698	-2.99044	0.27653
μ [Debye]			5.34194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54075604	Eh
Final Single Point Energy	-1071.56158616
CPCM Dielectric	-0.05221259	Eh
Nuclear Repulsion	1918.43048808	Eh
Dispersion correction	-0.020830120	Eh

Report data

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