Imiprothrin_RR_CONF296_water

Title:	Imiprothrin_RR_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418506
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_CONF296_water
O	0.177972	0.616836	0.083275
O	-0.923145	2.556389	0.086319
O	2.218950	-0.093133	-2.568901
O	3.017804	0.201423	1.904880
N	2.422794	0.361638	-0.326496
N	4.095700	-0.965844	0.233116
C	-3.070043	0.787979	1.597051
C	-3.501302	1.066461	0.200264
C	-2.110369	0.505094	0.447055
C	-3.591400	-0.439167	2.304515
C	-2.827232	1.947449	2.530781
C	-4.524913	0.256264	-0.505456
C	-0.935492	1.349861	0.192402
C	-4.693180	0.231968	-1.830446
C	-5.790091	-0.568492	-2.461748
C	-3.824501	0.989960	-2.785766
C	1.384390	1.324579	-0.184755
C	2.746191	-0.272331	-1.498228
C	3.178171	-0.123108	0.748510
C	3.872785	-1.211681	-1.170718
C	4.921753	-1.827354	1.043610
C	4.349431	-3.161278	1.210779
C	3.882301	-4.262022	1.324797
H	-3.491078	2.120146	-0.065829
H	-1.965398	-0.546180	0.226183
H	-4.564968	-0.237603	2.755507
H	-3.701848	-1.294754	1.638832
H	-2.911487	-0.732128	3.106213
H	-2.048174	1.709995	3.257419
H	-2.544074	2.862929	2.016136
H	-3.741290	2.160075	3.088177
H	-5.200722	-0.330067	0.110232
H	-6.455837	0.072908	-3.044919
H	-5.386030	-1.307282	-3.158543
H	-6.392510	-1.095121	-1.721967
H	-2.995214	1.504292	-2.302215
H	-3.406796	0.317612	-3.539397
H	-4.409138	1.735467	-3.331486
H	1.304007	1.897511	-1.107690
H	1.630233	1.999858	0.633394
H	3.569927	-2.243650	-1.370177
H	4.753392	-0.988376	-1.776336
H	5.076266	-1.359000	2.015491
H	5.906502	-1.908495	0.579924
H	3.466478	-5.239307	1.429913

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	1.424143
O1	C13	1.337549
O2	C13	1.211246
O3	C18	1.206829
O4	C19	1.211705
N5	C18	1.370933
N5	C17	1.423246
N5	C19	1.400432
N6	C20	1.442524
N6	C21	1.442728
N6	C19	1.348219
C7	C9	1.524299
C7	C11	1.508370
C7	C8	1.488137
C7	C10	1.509373
C8	C9	1.520110
C8	H24	1.086813
C8	C12	1.483994
C9	C13	1.469291
C9	H25	1.083964
C10	H27	1.089661
C10	H28	1.091250
C10	H26	1.091722
C11	H29	1.091475
C11	H30	1.087723
C11	H31	1.091514
C12	H32	1.086082
C12	C14	1.335853
C14	C15	1.497495
C14	C16	1.497261
C15	H34	1.092977
C15	H33	1.093023
C15	H35	1.089735
C16	H37	1.092927
C16	H38	1.093340
C16	H36	1.089071
C17	H39	1.089276
C17	H40	1.088948
C18	C20	1.502949
C20	H42	1.091837
C20	H41	1.093831
C21	H44	1.091476
C21	C22	1.461113
C21	H43	1.089854
C22	C23	1.201186
C23	H45	1.067260

Solvation input


CPCM Dielectric	-0.04883257Eh
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	-1071.54087895	Eh
Nuclear Repulsion	1904.63095730	Eh
Electronic Energy	-2976.17183625	Eh
One Electron Energy	-5241.74988726	Eh
Two Electron Energy	2265.57805101	Eh
Potential Energy	-2138.40135192	Eh
Kinetic Energy	1066.86047297	Eh
Virial Ratio	2.00438708
Dispersion correction	-0.020100191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52067	32.58974	1.06907
y	-0.94480	-0.95068	-1.89548
z	-0.80622	0.51805	-0.28817
μ [Debye]			5.57970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54087895	Eh
Final Single Point Energy	-1071.56097915
CPCM Dielectric	-0.04883257	Eh
Nuclear Repulsion	1904.6309573	Eh
Dispersion correction	-0.020100191	Eh

Report data

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