Imiprothrin_RR_CONF60_octanol

Title:	Imiprothrin_RR_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418562
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_CONF60_octanol
O	0.173001	1.508268	0.943813
O	-0.175132	-0.649879	1.414552
O	2.900202	-1.142624	1.831669
O	1.824131	1.667504	-1.595694
N	2.224198	0.492345	0.355967
N	2.812458	-0.414112	-1.568047
C	-2.444133	0.226615	-0.774387
C	-2.971952	-0.413580	0.469790
C	-1.969662	0.706225	0.588553
C	-3.314191	1.192839	-1.539709
C	-1.506135	-0.560699	-1.656590
C	-4.370222	-0.230467	0.936901
C	-0.595136	0.415522	1.036360
C	-4.771037	-0.389712	2.200919
C	-6.208139	-0.226556	2.590606
C	-3.839770	-0.739951	3.320553
C	1.553462	1.393584	1.244616
C	2.778810	-0.711102	0.714150
C	2.250994	0.686254	-1.029983
C	3.225632	-1.363181	-0.569077
C	3.018633	-0.611673	-2.978364
C	4.431051	-0.574357	-3.350290
C	5.592309	-0.577050	-3.656105
H	-2.550572	-1.394540	0.676011
H	-2.339476	1.683922	0.880241
H	-2.698711	1.882317	-2.120623
H	-3.961717	0.660744	-2.240187
H	-3.950105	1.792561	-0.888503
H	-0.897418	-1.276209	-1.104060
H	-2.076072	-1.127104	-2.396177
H	-0.832527	0.104425	-2.201888
H	-5.114881	0.021629	0.187215
H	-6.603656	-1.146516	3.029669
H	-6.323156	0.550841	3.350704
H	-6.837681	0.038004	1.740837
H	-4.133038	-1.684420	3.786972
H	-2.801021	-0.832807	3.007240
H	-3.882824	0.016505	4.108857
H	1.950008	2.400027	1.135986
H	1.719500	1.055411	2.267280
H	4.308285	-1.518315	-0.559566
H	2.740441	-2.335027	-0.692991
H	2.469975	0.157391	-3.522992
H	2.590894	-1.572241	-3.277060
H	6.624003	-0.561743	-3.928584

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	1.417500
O1	C13	1.338915
O2	C13	1.206031
O3	C18	1.204075
O4	C19	1.210410
N5	C19	1.399706
N5	C17	1.432416
N5	C18	1.372652
N6	C19	1.347427
N6	C21	1.438935
N6	C20	1.438536
C7	C10	1.508744
C7	C9	1.520774
C7	C11	1.509300
C7	C8	1.495466
C8	H24	1.087369
C8	C12	1.485558
C8	C9	1.507532
C9	H25	1.085235
C9	C13	1.474571
C10	H26	1.091630
C10	H28	1.090010
C10	H27	1.092284
C11	H29	1.089853
C11	H30	1.092077
C11	H31	1.092469
C12	C14	1.335572
C12	H32	1.086323
C14	C15	1.497911
C14	C16	1.497834
C15	H33	1.093406
C15	H34	1.093309
C15	H35	1.090148
C16	H38	1.093390
C16	H36	1.093423
C16	H37	1.088938
C17	H40	1.089849
C17	H39	1.087188
C18	C20	1.507159
C20	H42	1.093275
C20	H41	1.093753
C21	C22	1.461043
C21	H44	1.093101
C21	H43	1.090461
C22	C23	1.200854
C23	H45	1.067179

Solvation input


CPCM Dielectric	-0.04135705Eh
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	-1071.54486357	Eh
Nuclear Repulsion	1978.85844862	Eh
Electronic Energy	-3050.40331219	Eh
One Electron Energy	-5390.25878943	Eh
Two Electron Energy	2339.85547723	Eh
Potential Energy	-2138.41572455	Eh
Kinetic Energy	1066.87086098	Eh
Virial Ratio	2.00438104
Dispersion correction	-0.022989423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.71208	30.66641	-0.04566
y	-2.79351	2.48810	-0.30540
z	1.43252	-2.59338	-1.16087
μ [Debye]			3.05330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54486357	Eh
Final Single Point Energy	-1071.567853
CPCM Dielectric	-0.04135705	Eh
Nuclear Repulsion	1978.85844862	Eh
Dispersion correction	-0.022989423	Eh

Report data

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