Imiprothrin_RR_CONF317_water

Title:	Imiprothrin_RR_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411682
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_CONF317_water
O	0.241717	1.342640	0.556222
O	-0.495412	3.414369	0.911941
O	2.903981	0.034784	2.394892
O	2.178144	0.730006	-2.045397
N	2.427430	0.723064	0.254134
N	3.521050	-0.782236	-0.936078
C	-2.639187	1.065677	-0.654354
C	-2.438970	0.231374	0.575626
C	-2.092069	1.697051	0.619109
C	-4.036276	1.487825	-1.034158
C	-1.748824	0.821036	-1.847051
C	-3.587043	-0.258542	1.380745
C	-0.727180	2.241726	0.711457
C	-4.151360	-1.461235	1.243548
C	-5.310079	-1.879090	2.095930
C	-3.698134	-2.477395	0.241362
C	1.579939	1.831414	0.532997
C	2.993138	-0.094732	1.198653
C	2.662188	0.251635	-1.042833
C	3.732445	-1.161548	0.440405
C	3.819243	-1.671874	-2.032680
C	2.956924	-2.851255	-2.046713
C	2.254664	-3.825656	-2.035313
H	-1.591912	-0.445489	0.515927
H	-2.804238	2.337773	1.128960
H	-4.007695	2.378950	-1.663971
H	-4.534439	0.698696	-1.601245
H	-4.655669	1.714833	-0.167062
H	-1.585772	1.739864	-2.413747
H	-0.776684	0.407562	-1.586355
H	-2.232061	0.106635	-2.516465
H	-3.995003	0.422667	2.122131
H	-5.601105	-1.102984	2.803312
H	-6.180523	-2.119536	1.480239
H	-5.075225	-2.783357	2.663294
H	-2.864684	-2.138673	-0.372122
H	-3.397501	-3.404232	0.736460
H	-4.518742	-2.741861	-0.430363
H	1.704831	2.587876	-0.240241
H	1.856325	2.256360	1.496828
H	4.789944	-1.171141	0.710921
H	3.308177	-2.143383	0.670246
H	4.862909	-1.982192	-1.961941
H	3.723562	-1.122536	-2.969076
H	1.644510	-4.701590	-2.038644

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	1.424878
O1	C13	1.330870
O2	C13	1.212024
O3	C18	1.206529
O4	C19	1.211723
N5	C17	1.422830
N5	C19	1.399814
N5	C18	1.371471
N6	C20	1.443354
N6	C21	1.443229
N6	C19	1.348306
C7	C11	1.508351
C7	C10	1.508084
C7	C8	1.499666
C7	C9	1.523049
C8	C9	1.506798
C8	H24	1.085917
C8	C12	1.485364
C9	H25	1.085199
C9	C13	1.472454
C10	H28	1.089512
C10	H26	1.091597
C10	H27	1.092007
C11	H29	1.091776
C11	H31	1.091788
C11	H30	1.088108
C12	C14	1.335570
C12	H32	1.086338
C14	C15	1.497928
C14	C16	1.497455
C15	H35	1.093049
C15	H33	1.089691
C15	H34	1.092960
C16	H37	1.092945
C16	H38	1.092957
C16	H36	1.088914
C17	H40	1.089008
C17	H39	1.088912
C18	C20	1.503200
C20	H41	1.091593
C20	H42	1.093997
C21	H43	1.091119
C21	C22	1.461072
C21	H44	1.089846
C22	C23	1.201148
C23	H45	1.067501

Solvation input


CPCM Dielectric	-0.05045360Eh
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	-1071.53902350	Eh
Nuclear Repulsion	1953.42463128	Eh
Electronic Energy	-3024.96365478	Eh
One Electron Energy	-5338.91152384	Eh
Two Electron Energy	2313.94786906	Eh
Potential Energy	-2138.40562775	Eh
Kinetic Energy	1066.86660425	Eh
Virial Ratio	2.00437957
Dispersion correction	-0.021701009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05454	30.82926	0.77471
y	-10.65993	8.01418	-2.64574
z	-3.12560	2.29222	-0.83338
μ [Debye]			7.32049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5390235	Eh
Final Single Point Energy	-1071.56072451
CPCM Dielectric	-0.0504536	Eh
Nuclear Repulsion	1953.42463128	Eh
Dispersion correction	-0.021701009	Eh

Report data

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