Imiprothrin_RR_CONF17_octanol

Title:	Imiprothrin_RR_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460554
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_CONF17_octanol
O	0.336320	1.985635	0.891204
O	0.254316	-0.055706	1.800740
O	3.422614	-0.073718	2.146345
O	1.872898	1.837024	-1.690342
N	2.493561	1.141551	0.425417
N	3.309499	0.071733	-1.328677
C	-2.083067	0.070049	-0.467985
C	-2.566561	-0.329652	0.899266
C	-1.691428	0.880396	0.757423
C	-3.047523	0.728812	-1.420604
C	-1.052418	-0.789914	-1.157259
C	-3.982567	-0.160775	1.315843
C	-0.292766	0.851351	1.225603
C	-4.924805	-1.102282	1.218544
C	-6.325641	-0.855722	1.689193
C	-4.677528	-2.461245	0.639682
C	1.720961	2.095730	1.165020
C	3.234405	0.124498	0.973727
C	2.495362	1.089226	-0.971290
C	3.772922	-0.671954	-0.185724
C	3.358635	-0.458130	-2.668060
C	2.427887	-1.570200	-2.855793
C	1.668008	-2.492833	-2.973623
H	-2.065189	-1.204029	1.305568
H	-2.167636	1.853743	0.828776
H	-3.618651	-0.023459	-1.969632
H	-3.761353	1.376609	-0.912124
H	-2.512084	1.336495	-2.153001
H	-1.546218	-1.554354	-1.761128
H	-0.437016	-0.191577	-1.832545
H	-0.388475	-1.306009	-0.464266
H	-4.258692	0.802315	1.736414
H	-7.042041	-0.980904	0.872729
H	-6.613009	-1.572819	2.462877
H	-6.453043	0.146960	2.097761
H	-4.879778	-3.242436	1.377427
H	-5.354284	-2.648917	-0.198186
H	-3.659318	-2.598367	0.278745
H	1.987612	3.108351	0.872486
H	1.938730	1.964660	2.224854
H	4.862390	-0.735276	-0.142944
H	3.366930	-1.688122	-0.156432
H	4.376781	-0.789221	-2.881984
H	3.137613	0.342276	-3.374704
H	0.990790	-3.309110	-3.091128

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	1.415742
O1	C13	1.339467
O2	C13	1.205336
O3	C18	1.204054
O4	C19	1.209834
N5	C19	1.397688
N5	C18	1.372549
N5	C17	1.433311
N6	C19	1.351235
N6	C21	1.441220
N6	C20	1.440199
C7	C8	1.504295
C7	C9	1.520417
C7	C10	1.507192
C7	C11	1.508931
C8	C9	1.500064
C8	C12	1.485641
C8	H24	1.086734
C9	H25	1.085942
C9	C13	1.475226
C10	H28	1.091961
C10	H27	1.089838
C10	H26	1.092488
C11	H30	1.092125
C11	H29	1.092183
C11	H31	1.089685
C12	H32	1.086585
C12	C14	1.335558
C14	C15	1.498214
C14	C16	1.497667
C15	H33	1.093395
C15	H34	1.093341
C15	H35	1.090197
C16	H38	1.088958
C16	H37	1.093271
C16	H36	1.093358
C17	H40	1.089886
C17	H39	1.087235
C18	C20	1.506208
C20	H41	1.092145
C20	H42	1.094662
C21	C22	1.462271
C21	H43	1.091790
C21	H44	1.090342
C22	C23	1.201063
C23	H45	1.067118

Solvation input


CPCM Dielectric	-0.04276969Eh
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	-1071.54593704	Eh
Nuclear Repulsion	2000.69754107	Eh
Electronic Energy	-3072.24347811	Eh
One Electron Energy	-5434.24857437	Eh
Two Electron Energy	2362.00509626	Eh
Potential Energy	-2138.42245744	Eh
Kinetic Energy	1066.87652040	Eh
Virial Ratio	2.00437672
Dispersion correction	-0.024173141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.69741	31.88568	0.18827
y	-10.46307	9.92547	-0.53760
z	-4.47007	3.04031	-1.42976
μ [Debye]			3.91195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54593704	Eh
Final Single Point Energy	-1071.57011018
CPCM Dielectric	-0.04276969	Eh
Nuclear Repulsion	2000.69754107	Eh
Dispersion correction	-0.024173141	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License