Imiprothrin_RS_CONF34_octanol

Title:	Imiprothrin_RS_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460775
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_RS_CONF34_octanol
O	0.634135	1.412593	0.280817
O	1.776602	0.160107	1.742692
O	-2.088131	3.568653	-0.165978
O	-1.759891	-0.911884	0.595138
N	-1.663669	1.394897	0.448904
N	-3.250066	0.326292	-0.651706
C	4.122262	0.379702	-0.293525
C	3.345073	-0.821389	-0.700549
C	2.619242	0.511821	-0.475573
C	4.939893	1.063644	-1.364979
C	4.757726	0.473040	1.071350
C	3.132895	-1.990228	0.186676
C	1.678482	0.648098	0.644435
C	2.162800	-2.894399	0.026704
C	2.018329	-4.057934	0.958499
C	1.122971	-2.803792	-1.047016
C	-0.452240	1.571192	1.181076
C	-2.353818	2.393821	-0.187918
C	-2.197595	0.131489	0.165958
C	-3.498170	1.722115	-0.901716
C	-4.123255	-0.723889	-1.107223
C	-5.400030	-0.741073	-0.396052
C	-6.453445	-0.742592	0.180620
H	3.400784	-1.064462	-1.758404
H	2.306157	1.025043	-1.377302
H	5.072509	2.123998	-1.141061
H	5.932088	0.612767	-1.434320
H	4.473577	0.986643	-2.348163
H	4.850064	1.516690	1.378270
H	4.217291	-0.052471	1.853035
H	5.765697	0.055079	1.031479
H	3.827620	-2.120602	1.010688
H	2.079095	-5.007241	0.419615
H	2.783206	-4.061303	1.735235
H	1.041022	-4.043966	1.449052
H	1.359119	-2.072126	-1.818197
H	0.978675	-3.770649	-1.535394
H	0.155493	-2.527751	-0.618209
H	-0.411170	0.851405	1.995782
H	-0.430901	2.577466	1.596067
H	-4.453138	2.059511	-0.487429
H	-3.481706	1.961763	-1.967602
H	-3.615186	-1.681047	-0.984772
H	-4.303505	-0.601208	-2.177735
H	-7.387491	-0.750076	0.696671

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	1.419799
O1	C13	1.344370
O2	C13	1.205791
O3	C18	1.204700
O4	C19	1.210127
N5	C17	1.426435
N5	C18	1.371020
N5	C19	1.400477
N6	C20	1.439577
N6	C21	1.439734
N6	C19	1.346929
C7	C9	1.519759
C7	C11	1.508446
C7	C10	1.511394
C7	C8	1.487384
C8	C12	1.482691
C8	H24	1.086851
C8	C9	1.534566
C9	C13	1.469020
C9	H25	1.083759
C10	H26	1.091823
C10	H27	1.092039
C10	H28	1.090885
C11	H29	1.091756
C11	H31	1.091919
C11	H30	1.085939
C12	C14	1.335740
C12	H32	1.085650
C14	C16	1.497441
C14	C15	1.497641
C15	H33	1.093285
C15	H34	1.090122
C15	H35	1.093602
C16	H36	1.088954
C16	H38	1.093658
C16	H37	1.092770
C17	H40	1.088697
C17	H39	1.087900
C18	C20	1.506731
C20	H42	1.092619
C20	H41	1.094273
C21	C22	1.461579
C21	H43	1.090541
C21	H44	1.092491
C22	C23	1.200931
C23	H45	1.067149

Solvation input


CPCM Dielectric	-0.04133750Eh
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	-1071.54454987	Eh
Nuclear Repulsion	1963.58281603	Eh
Electronic Energy	-3035.12736590	Eh
One Electron Energy	-5360.06262331	Eh
Two Electron Energy	2324.93525741	Eh
Potential Energy	-2138.41561987	Eh
Kinetic Energy	1066.87107000	Eh
Virial Ratio	2.00438055
Dispersion correction	-0.021712609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.77064	-24.00834	-1.23770
y	-13.50481	13.47371	-0.03110
z	-4.63535	2.78397	-1.85138
μ [Debye]			5.66112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54454987	Eh
Final Single Point Energy	-1071.56626248
CPCM Dielectric	-0.0413375	Eh
Nuclear Repulsion	1963.58281603	Eh
Dispersion correction	-0.021712609	Eh

Report data

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