Imiprothrin_RR_CONF281_gas

Title:	Imiprothrin_RR_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418683
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_CONF281_gas
O	-0.069559	0.299622	-0.296304
O	-1.328213	1.508591	-1.686258
O	1.566622	-2.500382	-1.311908
O	3.142626	1.457873	0.312866
N	2.090768	-0.350616	-0.680291
N	3.850614	-0.715147	0.609760
C	-2.967827	1.985167	0.975224
C	-3.683529	1.049319	0.063231
C	-2.231140	0.780748	0.409012
C	-3.248200	1.926327	2.458175
C	-2.651195	3.377128	0.485864
C	-4.757083	0.137753	0.532801
C	-1.204372	0.923068	-0.641821
C	-5.114053	-0.996714	-0.071049
C	-6.245960	-1.833568	0.443157
C	-4.435386	-1.522575	-1.298346
C	0.984397	0.343548	-1.246340
C	2.258958	-1.715471	-0.729495
C	3.056920	0.276042	0.118714
C	3.501013	-2.007521	0.088845
C	5.072548	-0.454125	1.322181
C	6.258608	-0.759850	0.525184
C	7.220220	-1.036618	-0.136183
H	-3.812913	1.428784	-0.947264
H	-2.040608	-0.015511	1.119295
H	-4.125374	2.526581	2.708918
H	-3.428422	0.911239	2.811543
H	-2.403609	2.326316	3.021240
H	-3.480392	4.045133	0.726412
H	-1.758596	3.771368	0.975101
H	-2.492928	3.422112	-0.588880
H	-5.311732	0.446060	1.414189
H	-5.908523	-2.843618	0.688401
H	-6.701425	-1.405365	1.335355
H	-7.028073	-1.942443	-0.312299
H	-3.600078	-0.906172	-1.624190
H	-4.057348	-2.533787	-1.128516
H	-5.141987	-1.592631	-2.129436
H	0.690262	-0.148194	-2.173579
H	1.278952	1.370709	-1.458677
H	3.277491	-2.734360	0.874490
H	4.284789	-2.428452	-0.549332
H	5.094888	-1.037924	2.246886
H	5.074257	0.597644	1.611226
H	8.075610	-1.270651	-0.723201

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	1.340100
O1	C17	1.419620
O2	C13	1.203753
O3	C18	1.197756
O4	C19	1.200735
N5	C17	1.423493
N5	C19	1.401627
N5	C18	1.376059
N6	C20	1.436595
N6	C21	1.438332
N6	C19	1.361445
C7	C9	1.521160
C7	C10	1.510369
C7	C11	1.509067
C7	C8	1.489890
C8	C9	1.516947
C8	H24	1.087122
C8	C12	1.484576
C9	H25	1.083897
C9	C13	1.476061
C10	H28	1.091040
C10	H26	1.092067
C10	H27	1.089841
C11	H29	1.091633
C11	H31	1.087266
C11	H30	1.091564
C12	C14	1.333821
C12	H32	1.086063
C14	C15	1.498648
C14	C16	1.497791
C15	H33	1.092799
C15	H34	1.089414
C15	H35	1.092826
C16	H36	1.088056
C16	H37	1.092842
C16	H38	1.093116
C17	H39	1.089999
C17	H40	1.089454
C18	C20	1.515808
C20	H41	1.093387
C20	H42	1.094878
C21	C22	1.461304
C21	H43	1.093801
C21	H44	1.090765
C22	C23	1.199460
C23	H45	1.063510

Total SCF energy

	Value	Units
Total Energy	-1071.52037322	Eh
Nuclear Repulsion	1896.45409463	Eh
Electronic Energy	-2967.97446786	Eh
One Electron Energy	-5224.84341905	Eh
Two Electron Energy	2256.86895120	Eh
Potential Energy	-2138.45360151	Eh
Kinetic Energy	1066.93322829	Eh
Virial Ratio	2.00429937
Dispersion correction	-0.020114928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.62834	32.27626	0.64793
y	1.54407	-2.36782	-0.82375
z	7.43672	-6.43581	1.00091
μ [Debye]			3.68359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52037322	Eh
Final Single Point Energy	-1071.54048815
Nuclear Repulsion	1896.45409463	Eh
Dispersion correction	-0.020114928	Eh

Report data

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