Imiprothrin_RR_CONF187_octanol

Title:	Imiprothrin_RR_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418621
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_CONF187_octanol
O	0.268268	0.620801	1.065119
O	-0.810427	-1.313147	1.427741
O	3.651668	2.027077	1.023733
O	1.581296	-1.570804	-0.856386
N	2.436455	0.180670	0.387575
N	3.259023	-0.190728	-1.627632
C	-2.689877	-0.131998	-0.799830
C	-3.342547	-0.027277	0.539410
C	-1.930315	0.506266	0.355007
C	-3.085063	0.812114	-1.910344
C	-2.295570	-1.497469	-1.308811
C	-4.450441	0.906993	0.830982
C	-0.805167	-0.185822	1.001501
C	-5.140928	0.968114	1.974235
C	-6.258301	1.952656	2.145782
C	-4.879576	0.106528	3.171229
C	1.514663	0.085935	1.476605
C	3.392151	1.152227	0.236912
C	2.351334	-0.644460	-0.739347
C	4.049607	0.888087	-1.092836
C	3.593646	-0.878373	-2.848176
C	4.754651	-1.754114	-2.697434
C	5.715554	-2.462199	-2.563509
H	-3.373345	-0.965451	1.083983
H	-1.821580	1.582777	0.286762
H	-2.299973	0.850938	-2.668008
H	-3.998505	0.469454	-2.400939
H	-3.252885	1.832374	-1.567070
H	-1.385514	-1.445376	-1.910229
H	-2.133856	-2.223597	-0.515320
H	-3.088807	-1.889345	-1.948803
H	-4.721650	1.603337	0.043368
H	-6.427856	2.545653	1.246888
H	-7.194747	1.446745	2.396160
H	-6.050951	2.641187	2.969551
H	-5.759328	-0.493784	3.418373
H	-4.035970	-0.570668	3.050959
H	-4.678172	0.727933	4.047957
H	1.891123	0.685302	2.302598
H	1.424808	-0.948534	1.800596
H	4.018124	1.779320	-1.723418
H	5.097311	0.607635	-0.944689
H	3.791175	-0.138661	-3.626661
H	2.728880	-1.454078	-3.179936
H	6.566129	-3.095365	-2.443165

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	1.344229
O1	C17	1.417358
O2	C13	1.205226
O3	C18	1.204906
O4	C19	1.210277
N5	C17	1.429917
N5	C18	1.371123
N5	C19	1.399299
N6	C19	1.348637
N6	C21	1.440332
N6	C20	1.440441
C7	C9	1.522486
C7	C11	1.509653
C7	C8	1.493489
C7	C10	1.510219
C8	C9	1.520879
C8	H24	1.085209
C8	C12	1.478277
C9	H25	1.084139
C9	C13	1.470680
C10	H28	1.089464
C10	H26	1.091755
C10	H27	1.092005
C11	H30	1.087677
C11	H31	1.091962
C11	H29	1.092071
C12	H32	1.085719
C12	C14	1.336987
C14	C15	1.499091
C14	C16	1.497808
C15	H33	1.090140
C15	H35	1.093464
C15	H34	1.093419
C16	H38	1.093325
C16	H37	1.088453
C16	H36	1.093352
C17	H39	1.087763
C17	H40	1.087736
C18	C20	1.506734
C20	H41	1.092209
C20	H42	1.094662
C21	C22	1.462046
C21	H44	1.090560
C21	H43	1.091893
C22	C23	1.201106
C23	H45	1.067174

Solvation input


CPCM Dielectric	-0.04215242Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54702435	Eh
Nuclear Repulsion	1925.38344289	Eh
Electronic Energy	-2996.93046724	Eh
One Electron Energy	-5283.46567192	Eh
Two Electron Energy	2286.53520468	Eh
Potential Energy	-2138.41478355	Eh
Kinetic Energy	1066.86775920	Eh
Virial Ratio	2.00438598
Dispersion correction	-0.020712778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.82759	33.50587	0.67828
y	3.50558	-2.49346	1.01212
z	-0.11015	-1.43420	-1.54436
μ [Debye]			4.99997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54702435	Eh
Final Single Point Energy	-1071.56773713
CPCM Dielectric	-0.04215242	Eh
Nuclear Repulsion	1925.38344289	Eh
Dispersion correction	-0.020712778	Eh

Report data

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