Imiprothrin_RR_CONF66_water

Title:	Imiprothrin_RR_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411662
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_CONF66_water
O	0.409268	1.736673	1.329472
O	0.237372	1.780681	-0.900071
O	3.330431	1.769251	-1.242282
O	1.808187	-0.781350	2.212251
N	2.473812	0.796547	0.660953
N	3.097041	-1.309416	0.373047
C	-2.837524	1.899555	-0.429041
C	-2.473407	0.449896	-0.448990
C	-1.706715	1.415514	0.457612
C	-4.077330	2.354919	0.304910
C	-2.565032	2.724386	-1.664147
C	-3.299477	-0.599236	0.174381
C	-0.287488	1.668081	0.182590
C	-3.388843	-1.879243	-0.203642
C	-4.289239	-2.827892	0.529685
C	-2.644773	-2.496070	-1.347952
C	1.812287	1.918668	1.260101
C	3.111014	0.802918	-0.554347
C	2.393420	-0.492942	1.191291
C	3.489335	-0.623893	-0.835594
C	2.928110	-2.744769	0.398050
C	1.814140	-3.188760	-0.437042
C	0.906623	-3.524417	-1.148997
H	-1.915076	0.152071	-1.329806
H	-1.950715	1.349625	1.511612
H	-4.222018	1.850559	1.259165
H	-4.019725	3.425380	0.509404
H	-4.967102	2.182465	-0.303366
H	-2.283204	3.745717	-1.402106
H	-1.787532	2.308678	-2.299594
H	-3.476637	2.781215	-2.261819
H	-3.888799	-0.292364	1.033186
H	-4.834854	-2.340097	1.337157
H	-5.019591	-3.277736	-0.147838
H	-3.717328	-3.655116	0.958168
H	-1.902364	-1.841662	-1.800325
H	-2.132584	-3.402882	-1.017955
H	-3.339132	-2.806040	-2.133340
H	2.079422	2.815604	0.702782
H	2.133930	2.038358	2.291089
H	2.937761	-0.980589	-1.711515
H	4.556930	-0.716728	-1.039443
H	2.785561	-3.069888	1.428204
H	3.851475	-3.210706	0.052168
H	0.102330	-3.831280	-1.779309

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	1.343693
O2	C13	1.208434
O3	C18	1.206316
O4	C19	1.211625
N5	C19	1.396604
N5	C17	1.433788
N5	C18	1.372232
N6	C19	1.353232
N6	C21	1.445476
N6	C20	1.443832
C7	C11	1.509995
C7	C8	1.494821
C7	C10	1.511013
C7	C9	1.516304
C8	H24	1.084560
C8	C12	1.473656
C8	C9	1.530412
C9	C13	1.467526
C9	H25	1.083879
C10	H28	1.091528
C10	H27	1.091340
C10	H26	1.088998
C11	H30	1.086790
C11	H29	1.091425
C11	H31	1.091543
C12	H32	1.085825
C12	C14	1.337649
C14	C16	1.497852
C14	C15	1.499472
C15	H34	1.093074
C15	H33	1.089794
C15	H35	1.093151
C16	H36	1.088146
C16	H37	1.092494
C16	H38	1.093183
C17	H39	1.089247
C17	H40	1.086608
C18	C20	1.502670
C20	H41	1.094853
C20	H42	1.090840
C21	C22	1.461313
C21	H44	1.090566
C21	H43	1.089605
C22	C23	1.201305
C23	H45	1.066933

Solvation input


CPCM Dielectric	-0.05355483Eh
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	-1071.53988769	Eh
Nuclear Repulsion	2003.63040923	Eh
Electronic Energy	-3075.17029692	Eh
One Electron Energy	-5440.31828815	Eh
Two Electron Energy	2365.14799123	Eh
Potential Energy	-2138.41236887	Eh
Kinetic Energy	1066.87248118	Eh
Virial Ratio	2.00437485
Dispersion correction	-0.022201408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.35521	29.28105	-0.07416
y	-6.05141	4.59764	-1.45377
z	-5.72409	5.67945	-0.04464
μ [Debye]			3.70174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53988769	Eh
Final Single Point Energy	-1071.56208909
CPCM Dielectric	-0.05355483	Eh
Nuclear Repulsion	2003.63040923	Eh
Dispersion correction	-0.022201408	Eh

Report data

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