Imiprothrin_RR_CONF178_water

Title:	Imiprothrin_RR_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411711
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_CONF178_water
O	0.416193	1.978835	0.936539
O	0.150689	1.183892	-1.138347
O	1.789576	-0.081126	2.750801
O	3.201295	0.818433	-1.487538
N	2.398813	0.714743	0.686312
N	3.445087	-1.043498	-0.159199
C	-2.883283	1.749901	-0.701647
C	-2.628451	0.362965	-0.205660
C	-1.752577	1.517400	0.282673
C	-4.052486	2.539938	-0.161420
C	-2.607775	2.051527	-2.155052
C	-3.503240	-0.322395	0.761902
C	-0.332443	1.535531	-0.088130
C	-3.764882	-1.633479	0.809785
C	-4.697720	-2.186601	1.845136
C	-3.202891	-2.657674	-0.129040
C	1.823271	2.025156	0.780393
C	2.293805	-0.238241	1.664819
C	3.032171	0.211254	-0.454436
C	2.909032	-1.489637	1.104856
C	3.796462	-1.978701	-1.203727
C	2.622096	-2.516784	-1.887408
C	1.644771	-2.955702	-2.430651
H	-2.135860	-0.274381	-0.931916
H	-1.953973	1.855413	1.292624
H	-3.905546	3.604571	-0.351185
H	-4.977063	2.240537	-0.658445
H	-4.194537	2.417827	0.911375
H	-2.254729	3.076118	-2.285865
H	-1.880936	1.381137	-2.606380
H	-3.535903	1.951430	-2.720731
H	-3.976992	0.310740	1.506237
H	-4.188663	-2.914843	2.481722
H	-5.111561	-1.408270	2.485854
H	-5.531033	-2.717414	1.377292
H	-3.985150	-3.039980	-0.791763
H	-2.391821	-2.286890	-0.754163
H	-2.825069	-3.518522	0.428635
H	2.117894	2.602081	-0.094859
H	2.189666	2.528654	1.671135
H	3.681293	-1.881312	1.768334
H	2.136207	-2.255076	0.983501
H	4.374244	-2.789068	-0.758677
H	4.456321	-1.488534	-1.919579
H	0.783065	-3.348990	-2.922256

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	1.416473
O1	C13	1.344218
O2	C13	1.208314
O3	C18	1.207596
O4	C19	1.210194
N5	C17	1.434323
N5	C19	1.398553
N5	C18	1.369920
N6	C20	1.443686
N6	C21	1.445375
N6	C19	1.353539
C7	C11	1.509725
C7	C8	1.494836
C7	C10	1.510973
C7	C9	1.517049
C8	C12	1.473482
C8	H24	1.084575
C8	C9	1.529165
C9	C13	1.467857
C9	H25	1.083888
C10	H26	1.091350
C10	H28	1.089026
C10	H27	1.091567
C11	H30	1.086929
C11	H29	1.091577
C11	H31	1.091528
C12	H32	1.085972
C12	C14	1.337793
C14	C15	1.499361
C14	C16	1.498733
C15	H33	1.093031
C15	H34	1.089763
C15	H35	1.093184
C16	H38	1.093074
C16	H36	1.094207
C16	H37	1.089079
C17	H40	1.086820
C17	H39	1.088904
C18	C20	1.502683
C20	H41	1.090871
C20	H42	1.094478
C21	H43	1.090228
C21	C22	1.461536
C21	H44	1.090010
C22	C23	1.201219
C23	H45	1.067187

Solvation input


CPCM Dielectric	-0.05605876Eh
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	-1071.53984457	Eh
Nuclear Repulsion	1983.06623655	Eh
Electronic Energy	-3054.60608111	Eh
One Electron Energy	-5399.37816727	Eh
Two Electron Energy	2344.77208616	Eh
Potential Energy	-2138.40227119	Eh
Kinetic Energy	1066.86242662	Eh
Virial Ratio	2.00438427
Dispersion correction	-0.021244768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.05449	30.86510	-0.18938
y	-5.78569	4.42628	-1.35941
z	-1.52124	2.24278	0.72154
μ [Debye]			3.94140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53984457	Eh
Final Single Point Energy	-1071.56108934
CPCM Dielectric	-0.05605876	Eh
Nuclear Repulsion	1983.06623655	Eh
Dispersion correction	-0.021244768	Eh

Report data

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