Imiprothrin_RR_CONF299_water

Title:	Imiprothrin_RR_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411687
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_CONF299_water
O	0.089235	1.240233	0.901906
O	-0.324827	2.955667	-0.483145
O	2.591160	-0.847460	2.281724
O	1.865453	0.898875	-1.862082
N	2.166427	0.350907	0.364277
N	2.685709	-1.145587	-1.181722
C	-2.416626	0.106779	-0.580241
C	-2.660452	0.367934	0.876447
C	-2.084468	1.467416	0.019543
C	-3.591099	0.084469	-1.525495
C	-1.321968	-0.856252	-0.968949
C	-4.030471	0.525512	1.424956
C	-0.703331	1.970955	0.107079
C	-4.696469	-0.419282	2.094472
C	-6.076121	-0.173554	2.624622
C	-4.148877	-1.786093	2.368969
C	1.487801	1.480237	0.919657
C	2.603618	-0.735841	1.080332
C	2.211289	0.106306	-1.012694
C	3.112019	-1.726062	0.069098
C	3.150031	-1.634307	-2.457899
C	4.536892	-1.267280	-2.736134
C	5.679816	-0.969087	-2.954124
H	-1.953619	-0.124386	1.536279
H	-2.773689	2.252910	-0.272277
H	-4.070763	-0.896322	-1.512930
H	-4.347319	0.826143	-1.271176
H	-3.263869	0.279377	-2.548308
H	-1.754865	-1.844067	-1.137444
H	-0.833996	-0.552690	-1.897139
H	-0.559967	-0.969097	-0.200654
H	-4.519572	1.480950	1.257318
H	-6.788142	-0.890071	2.207286
H	-6.107870	-0.305120	3.709326
H	-6.433228	0.830315	2.395844
H	-4.811342	-2.550454	1.954860
H	-3.156804	-1.948690	1.951152
H	-4.097379	-1.976059	3.444193
H	1.755245	2.378440	0.368898
H	1.793433	1.598631	1.955752
H	4.201214	-1.806141	0.142975
H	2.680389	-2.714074	0.235252
H	2.496958	-1.253949	-3.243530
H	3.045966	-2.720077	-2.470615
H	6.697551	-0.713347	-3.148911

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	1.419121
O1	C13	1.339353
O2	C13	1.208837
O3	C18	1.206630
O4	C19	1.212117
N5	C18	1.372914
N5	C17	1.429813
N5	C19	1.399247
N6	C20	1.443344
N6	C21	1.443284
N6	C19	1.349400
C7	C9	1.523615
C7	C10	1.507776
C7	C8	1.499864
C7	C11	1.508906
C8	H24	1.085067
C8	C9	1.508278
C8	C12	1.484131
C9	H25	1.084982
C9	C13	1.472669
C10	H28	1.091428
C10	H27	1.089324
C10	H26	1.091873
C11	H30	1.091697
C11	H29	1.091590
C11	H31	1.087960
C12	H32	1.086363
C12	C14	1.335830
C14	C15	1.498293
C14	C16	1.497791
C15	H34	1.093115
C15	H33	1.092950
C15	H35	1.089779
C16	H38	1.093090
C16	H37	1.088677
C16	H36	1.092975
C17	H39	1.087028
C17	H40	1.086702
C18	C20	1.503863
C20	H42	1.090908
C20	H41	1.094631
C21	C22	1.461337
C21	H43	1.090134
C21	H44	1.090820
C22	C23	1.201130
C23	H45	1.067300

Solvation input


CPCM Dielectric	-0.05516873Eh
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	-1071.53855647	Eh
Nuclear Repulsion	1972.54349137	Eh
Electronic Energy	-3044.08204784	Eh
One Electron Energy	-5377.19103499	Eh
Two Electron Energy	2333.10898715	Eh
Potential Energy	-2138.39776886	Eh
Kinetic Energy	1066.85921239	Eh
Virial Ratio	2.00438609
Dispersion correction	-0.023087794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35626	30.55535	0.19909
y	-11.07365	8.21588	-2.85777
z	3.40415	-3.40615	-0.00200
μ [Debye]			7.28148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53855647	Eh
Final Single Point Energy	-1071.56164426
CPCM Dielectric	-0.05516873	Eh
Nuclear Repulsion	1972.54349137	Eh
Dispersion correction	-0.023087794	Eh

Report data

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