Imiprothrin_RS_CONF24_water

Title:	Imiprothrin_RS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460802
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_CONF24_water
O	0.998208	1.130802	-0.351159
O	2.275543	2.151480	-1.862714
O	-0.994493	2.016545	2.131689
O	-1.997327	0.374118	-1.997429
N	-1.253856	1.425745	-0.072600
N	-3.136327	0.279270	0.006678
C	3.687118	0.058631	0.726243
C	2.957310	-1.026331	0.014031
C	3.180849	0.311480	-0.688687
C	5.187512	-0.067234	0.841450
C	3.069027	0.760660	1.910255
C	1.626257	-1.516940	0.453493
C	2.129512	1.281752	-1.028938
C	0.730188	-2.107342	-0.339224
C	-0.586978	-2.587218	0.187133
C	0.930484	-2.293339	-1.810827
C	-0.077985	2.018227	-0.617370
C	-1.606316	1.462013	1.250474
C	-2.136698	0.634059	-0.820912
C	-2.885481	0.680950	1.367665
C	-4.228288	-0.587110	-0.363927
C	-4.175663	-1.879471	0.313858
C	-4.153928	-2.932680	0.891103
H	3.596518	-1.796454	-0.410785
H	3.958159	0.311108	-1.444099
H	5.618878	-0.581097	-0.018142
H	5.659208	0.914271	0.916229
H	5.454893	-0.633235	1.735963
H	3.450248	1.780276	1.989416
H	1.983687	0.814449	1.888165
H	3.347709	0.237630	2.827152
H	1.381071	-1.394351	1.504721
H	-1.407435	-2.192208	-0.415195
H	-0.666946	-3.676120	0.126411
H	-0.753069	-2.292790	1.223661
H	0.730900	-3.325991	-2.106883
H	0.220974	-1.672110	-2.365144
H	1.933025	-2.035521	-2.147666
H	0.098422	2.982404	-0.141487
H	-0.219943	2.169477	-1.685627
H	-2.745095	-0.174417	2.034588
H	-3.686030	1.305106	1.771188
H	-4.210652	-0.728437	-1.444487
H	-5.175878	-0.096876	-0.129009
H	-4.128179	-3.870226	1.399784

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	1.327411
O1	C17	1.420064
O2	C13	1.213645
O3	C18	1.207631
O4	C19	1.212925
N5	C18	1.369696
N5	C19	1.402194
N5	C17	1.424950
N6	C20	1.441026
N6	C19	1.345377
N6	C21	1.442339
C7	C9	1.523899
C7	C11	1.508895
C7	C8	1.488962
C7	C10	1.510065
C8	C12	1.485101
C8	H24	1.087265
C8	C9	1.527587
C9	H25	1.083909
C9	C13	1.470547
C10	H26	1.090427
C10	H28	1.091789
C10	H27	1.091532
C11	H31	1.091753
C11	H30	1.086897
C11	H29	1.091427
C12	H32	1.086381
C12	C14	1.334134
C14	C16	1.496773
C14	C15	1.497417
C15	H35	1.090259
C15	H33	1.091779
C15	H34	1.093522
C16	H37	1.093891
C16	H38	1.088586
C16	H36	1.092636
C17	H40	1.088210
C17	H39	1.089597
C18	C20	1.503348
C20	H42	1.092374
C20	H41	1.093685
C21	H43	1.089906
C21	H44	1.092448
C21	C22	1.460260
C22	C23	1.201222
C23	H45	1.066964

Solvation input


CPCM Dielectric	-0.04977082Eh
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	-1071.53524689	Eh
Nuclear Repulsion	2062.89727871	Eh
Electronic Energy	-3134.43252560	Eh
One Electron Energy	-5558.00198782	Eh
Two Electron Energy	2423.56946222	Eh
Potential Energy	-2138.40686391	Eh
Kinetic Energy	1066.87161702	Eh
Virial Ratio	2.00437131
Dispersion correction	-0.026718134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43816	-15.19752	-1.75936
y	-13.45523	12.05817	-1.39705
z	4.86525	-3.38282	1.48244
μ [Debye]			6.84152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53524689	Eh
Final Single Point Energy	-1071.56196503
CPCM Dielectric	-0.04977082	Eh
Nuclear Repulsion	2062.89727871	Eh
Dispersion correction	-0.026718134	Eh

Report data

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