Imiprothrin_RR_CONF197_octanol

Title:	Imiprothrin_RR_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411803
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_CONF197_octanol
O	0.374398	1.311065	0.355898
O	-0.816254	1.827602	-1.474463
O	1.080993	-0.874354	-2.011672
O	3.667403	0.479570	1.484546
N	2.258543	0.135236	-0.320511
N	3.473591	-1.552899	0.418200
C	-3.107818	2.138422	0.665801
C	-3.268416	0.853482	-0.086152
C	-1.927652	1.187439	0.545024
C	-3.692247	2.278797	2.051075
C	-3.136219	3.430816	-0.112627
C	-4.046947	-0.288576	0.429916
C	-0.773731	1.479394	-0.321416
C	-4.881536	-1.063731	-0.271463
C	-5.619607	-2.188757	0.390809
C	-5.182538	-0.902289	-1.730601
C	1.612664	1.409834	-0.329602
C	1.914441	-0.906458	-1.142017
C	3.205364	-0.249263	0.637261
C	2.776389	-2.070549	-0.730628
C	4.526111	-2.274732	1.085671
C	5.749661	-2.349102	0.288984
C	6.749667	-2.412410	-0.373329
H	-3.282926	0.981488	-1.163018
H	-1.679843	0.657302	1.458054
H	-3.585668	1.378101	2.654158
H	-3.199692	3.090651	2.589865
H	-4.756185	2.518463	1.995418
H	-4.153119	3.828666	-0.116894
H	-2.493240	4.183393	0.348845
H	-2.830721	3.317395	-1.150506
H	-3.922411	-0.513766	1.485179
H	-5.366911	-3.148761	-0.067633
H	-5.400460	-2.257458	1.456477
H	-6.700726	-2.069876	0.276935
H	-6.217862	-0.582732	-1.876166
H	-4.544457	-0.181848	-2.237680
H	-5.081073	-1.856854	-2.252211
H	1.483920	1.748666	-1.355202
H	2.235946	2.123338	0.203975
H	2.162402	-2.940624	-0.487107
H	3.454609	-2.343390	-1.544913
H	4.175295	-3.283058	1.315200
H	4.734045	-1.793046	2.041723
H	7.635186	-2.471766	-0.965636

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	1.343610
O1	C17	1.418791
O2	C13	1.205228
O3	C18	1.204976
O4	C19	1.209367
N5	C17	1.428931
N5	C19	1.400584
N5	C18	1.370549
N6	C21	1.440263
N6	C20	1.440090
N6	C19	1.348851
C7	C9	1.520443
C7	C8	1.497430
C7	C10	1.510048
C7	C11	1.508986
C8	C9	1.519065
C8	H24	1.084544
C8	C12	1.475376
C9	H25	1.084471
C9	C13	1.472240
C10	H26	1.089184
C10	H28	1.092017
C10	H27	1.091793
C11	H30	1.092131
C11	H31	1.087836
C11	H29	1.091965
C12	H32	1.086186
C12	C14	1.337661
C14	C16	1.498582
C14	C15	1.499679
C15	H33	1.093450
C15	H34	1.090135
C15	H35	1.093580
C16	H38	1.092505
C16	H36	1.093253
C16	H37	1.087801
C17	H40	1.087324
C17	H39	1.087767
C18	C20	1.505757
C20	H42	1.094296
C20	H41	1.092389
C21	H44	1.090547
C21	C22	1.461956
C21	H43	1.092006
C22	C23	1.201115
C23	H45	1.067003

Solvation input


CPCM Dielectric	-0.04283811Eh
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	-1071.54815983	Eh
Nuclear Repulsion	1901.91711842	Eh
Electronic Energy	-2973.46527826	Eh
One Electron Energy	-5236.41260417	Eh
Two Electron Energy	2262.94732591	Eh
Potential Energy	-2138.41531428	Eh
Kinetic Energy	1066.86715445	Eh
Virial Ratio	2.00438762
Dispersion correction	-0.019840992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.07549	35.27898	0.20348
y	0.31029	-1.97193	-1.66164
z	3.09768	-2.26368	0.83400
μ [Debye]			4.75391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54815983	Eh
Final Single Point Energy	-1071.56800083
CPCM Dielectric	-0.04283811	Eh
Nuclear Repulsion	1901.91711842	Eh
Dispersion correction	-0.019840992	Eh

Report data

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