Imiprothrin_RS_CONF17_water

Title:	Imiprothrin_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418381
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_RS_CONF17_water
O	1.053072	1.196216	0.002813
O	1.526633	1.536772	-2.158051
O	-1.504531	1.710589	2.451010
O	-1.569145	0.793041	-2.008527
N	-1.264001	1.499485	0.173233
N	-3.153600	0.481699	-0.362902
C	3.826383	-0.100114	0.186123
C	2.841770	-1.197846	-0.009303
C	2.841705	-0.009254	-0.972779
C	5.253597	-0.363024	-0.235104
C	3.737971	0.820722	1.377826
C	1.736383	-1.465767	0.943041
C	1.757429	0.973543	-1.111255
C	0.590078	-2.069414	0.621514
C	-0.484742	-2.288409	1.640111
C	0.257146	-2.500682	-0.773065
C	-0.000071	2.145655	-0.004586
C	-1.905801	1.339434	1.375031
C	-1.970576	0.890517	-0.869020
C	-3.196703	0.631483	1.072049
C	-4.021459	-0.438628	-1.059762
C	-3.694851	-1.835860	-0.784051
C	-3.420902	-2.977960	-0.532189
H	3.240180	-2.086441	-0.492699
H	3.281384	-0.216979	-1.941159
H	5.763155	0.567325	-0.492474
H	5.810492	-0.832092	0.578288
H	5.308011	-1.024560	-1.100255
H	4.141949	1.804364	1.132327
H	2.733381	0.960162	1.766413
H	4.344461	0.413886	2.189363
H	1.885471	-1.154194	1.972684
H	-0.186088	-1.950018	2.632122
H	-1.394004	-1.749972	1.359962
H	-0.763098	-3.343157	1.707221
H	1.118480	-2.500988	-1.439054
H	-0.175470	-3.503549	-0.780858
H	-0.494998	-1.836491	-1.208335
H	0.162762	2.814719	0.836307
H	-0.015158	2.730096	-0.920790
H	-3.230131	-0.329198	1.592946
H	-4.049848	1.229090	1.399780
H	-3.964116	-0.241680	-2.130000
H	-5.051787	-0.236363	-0.764303
H	-3.175867	-3.992642	-0.310869

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	1.417956
O1	C13	1.336731
O2	C13	1.210899
O3	C18	1.206857
O4	C19	1.212075
N5	C17	1.430620
N5	C18	1.371802
N5	C19	1.398707
N6	C19	1.350123
N6	C20	1.443391
N6	C21	1.444228
C7	C9	1.523450
C7	C11	1.508612
C7	C10	1.511123
C7	C8	1.487504
C8	C12	1.483449
C8	H24	1.087200
C8	C9	1.530045
C9	C13	1.469939
C9	H25	1.083618
C10	H27	1.091679
C10	H28	1.090448
C10	H26	1.091530
C11	H29	1.091338
C11	H30	1.086114
C11	H31	1.091759
C12	H32	1.086034
C12	C14	1.334835
C14	C16	1.497226
C14	C15	1.496909
C15	H35	1.092922
C15	H33	1.089857
C15	H34	1.093232
C16	H36	1.088778
C16	H38	1.093769
C16	H37	1.092227
C17	H39	1.086859
C17	H40	1.086843
C18	C20	1.503137
C20	H42	1.091970
C20	H41	1.093325
C21	H43	1.089718
C21	C22	1.461146
C21	H44	1.090772
C22	C23	1.201197
C23	H45	1.067054

Solvation input


CPCM Dielectric	-0.05675425Eh
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	-1071.53589587	Eh
Nuclear Repulsion	2079.89072342	Eh
Electronic Energy	-3151.42661930	Eh
One Electron Energy	-5592.41090423	Eh
Two Electron Energy	2440.98428493	Eh
Potential Energy	-2138.40836197	Eh
Kinetic Energy	1066.87246610	Eh
Virial Ratio	2.00437112
Dispersion correction	-0.027406753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60860	-15.97326	-1.36466
y	-13.20225	12.12333	-1.07891
z	6.12837	-4.70755	1.42082
μ [Debye]			5.70919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53589587	Eh
Final Single Point Energy	-1071.56330263
CPCM Dielectric	-0.05675425	Eh
Nuclear Repulsion	2079.89072342	Eh
Dispersion correction	-0.027406753	Eh

Report data

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