Imiprothrin_RS_CONF138_water

Title:	Imiprothrin_RS_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411569
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_CONF138_water
O	0.913663	1.418473	-0.277770
O	2.389257	2.785346	-1.225864
O	-1.482773	2.610259	2.023296
O	-1.657382	0.381893	-1.947319
N	-1.336543	1.731255	-0.095319
N	-2.981735	0.261478	-0.063284
C	3.203761	-0.306860	0.655932
C	2.852364	-0.827917	-0.698543
C	3.135831	0.659288	-0.517829
C	4.606319	-0.574587	1.150559
C	2.191402	-0.283684	1.774997
C	1.511694	-1.346304	-1.079270
C	2.133452	1.718360	-0.708131
C	0.980625	-2.483004	-0.621795
C	-0.355066	-2.970320	-1.095793
C	1.648208	-3.368184	0.385211
C	-0.132642	2.348598	-0.537744
C	-1.871164	1.860820	1.161124
C	-1.976869	0.721847	-0.827534
C	-3.022661	0.896068	1.229902
C	-3.861534	-0.819104	-0.436706
C	-3.739929	-1.961064	0.463892
C	-3.647166	-2.886275	1.223770
H	3.672583	-1.323070	-1.213745
H	4.100605	0.984225	-0.888850
H	4.917966	0.182584	1.872561
H	4.655469	-1.546434	1.645974
H	5.331640	-0.578740	0.336240
H	2.311978	0.608992	2.391268
H	1.158900	-0.330415	1.441126
H	2.360364	-1.146216	2.421726
H	0.962094	-0.791604	-1.833151
H	-0.267445	-3.956100	-1.559184
H	-1.045468	-3.085985	-0.256589
H	-0.812768	-2.297296	-1.819156
H	2.641771	-3.027107	0.669840
H	1.044003	-3.446399	1.292497
H	1.743311	-4.383837	-0.007350
H	0.016789	3.276559	0.011809
H	-0.200896	2.569678	-1.601854
H	-2.871899	0.186071	2.047116
H	-3.962313	1.426355	1.402708
H	-3.631060	-1.121678	-1.458205
H	-4.896467	-0.469104	-0.439875
H	-3.562728	-3.711533	1.894957

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	1.327791
O1	C17	1.423894
O2	C13	1.213236
O3	C18	1.206585
O4	C19	1.213078
N5	C17	1.423457
N5	C19	1.401806
N5	C18	1.371589
N6	C19	1.343791
N6	C20	1.441079
N6	C21	1.442618
C7	C10	1.511126
C7	C9	1.521766
C7	C11	1.509210
C7	C8	1.493179
C8	C12	1.486968
C8	H24	1.087828
C8	C9	1.524726
C9	H25	1.083526
C9	C13	1.470582
C10	H28	1.090515
C10	H26	1.091659
C10	H27	1.091942
C11	H29	1.091421
C11	H30	1.086146
C11	H31	1.091223
C12	H32	1.085398
C12	C14	1.335442
C14	C16	1.497756
C14	C15	1.498740
C15	H35	1.088901
C15	H33	1.092781
C15	H34	1.092839
C16	H38	1.093023
C16	H37	1.092863
C16	H36	1.088354
C17	H39	1.088784
C17	H40	1.088974
C18	C20	1.503803
C20	H42	1.092709
C20	H41	1.093007
C21	C22	1.459430
C21	H44	1.092518
C21	H43	1.090014
C22	C23	1.200848
C23	H45	1.067086

Solvation input


CPCM Dielectric	-0.04901398Eh
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	-1071.53490446	Eh
Nuclear Repulsion	2052.68521838	Eh
Electronic Energy	-3124.22012285	Eh
One Electron Energy	-5537.53826399	Eh
Two Electron Energy	2413.31814114	Eh
Potential Energy	-2138.40699006	Eh
Kinetic Energy	1066.87208559	Eh
Virial Ratio	2.00437055
Dispersion correction	-0.025995021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81229	-14.61242	-1.80014
y	-20.85012	18.69121	-2.15891
z	5.96007	-4.70514	1.25493
μ [Debye]			7.82454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53490446	Eh
Final Single Point Energy	-1071.56089949
CPCM Dielectric	-0.04901398	Eh
Nuclear Repulsion	2052.68521838	Eh
Dispersion correction	-0.025995021	Eh

Report data

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