Imiprothrin_RR_CONF285_gas

Title:	Imiprothrin_RR_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411865
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_CONF285_gas
O	0.177138	0.892913	-0.351939
O	-1.115437	2.061683	-1.744402
O	3.322624	1.983171	0.596434
O	1.889997	-1.711351	-1.657687
N	2.370462	0.346945	-0.712556
N	3.685026	-1.370725	-0.252334
C	-3.028239	2.190463	0.742821
C	-3.496030	1.133157	-0.197376
C	-2.049964	1.132245	0.257069
C	-3.410477	2.084663	2.200403
C	-2.925431	3.615437	0.257345
C	-4.422428	0.055207	0.235799
C	-0.990956	1.433679	-0.725161
C	-4.336629	-1.232077	-0.103262
C	-5.342297	-2.232360	0.382384
C	-3.259687	-1.790263	-0.982298
C	1.264845	1.068669	-1.245065
C	3.274671	0.857535	0.190103
C	2.571085	-1.019288	-0.951233
C	4.194072	-0.292724	0.548684
C	4.131943	-2.732033	-0.127094
C	3.942530	-3.256935	1.223478
C	3.801012	-3.663171	2.342925
H	-3.624519	1.472463	-1.222935
H	-1.779103	0.384710	0.993618
H	-4.389143	2.536834	2.374736
H	-3.457510	1.051829	2.545375
H	-2.688154	2.612521	2.824983
H	-3.871757	4.130037	0.434592
H	-2.149945	4.158582	0.800954
H	-2.703279	3.686918	-0.804172
H	-5.254127	0.365092	0.862796
H	-6.091562	-1.780386	1.031108
H	-5.862564	-2.704804	-0.454381
H	-4.856391	-3.037273	0.939534
H	-2.585093	-1.031190	-1.370015
H	-2.660007	-2.528923	-0.444532
H	-3.696458	-2.311814	-1.837328
H	1.024243	0.678292	-2.233555
H	1.535628	2.121293	-1.327622
H	5.231540	-0.041040	0.310817
H	4.133786	-0.502810	1.621234
H	5.188628	-2.805393	-0.400917
H	3.575551	-3.334555	-0.846297
H	3.664503	-4.040326	3.328008

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	1.340211
O1	C17	1.418334
O2	C13	1.203635
O3	C18	1.197690
O4	C19	1.200795
N5	C18	1.375896
N5	C17	1.423671
N5	C19	1.401360
N6	C21	1.438256
N6	C19	1.361188
N6	C20	1.436260
C7	C9	1.520790
C7	C10	1.510578
C7	C8	1.490200
C7	C11	1.508909
C8	C9	1.515793
C8	H24	1.087846
C8	C12	1.485877
C9	H25	1.083826
C9	C13	1.475512
C10	H27	1.089938
C10	H28	1.091093
C10	H26	1.092080
C11	H31	1.086867
C11	H29	1.091679
C11	H30	1.091740
C12	C14	1.333950
C12	H32	1.086682
C14	C15	1.499262
C14	C16	1.498025
C15	H33	1.089276
C15	H35	1.092889
C15	H34	1.092729
C16	H36	1.087011
C16	H37	1.092898
C16	H38	1.092639
C17	H39	1.089677
C17	H40	1.090026
C18	C20	1.515577
C20	H41	1.093739
C20	H42	1.094593
C21	C22	1.461316
C21	H44	1.090806
C21	H43	1.094049
C22	C23	1.199257
C23	H45	1.063611

Total SCF energy

	Value	Units
Total Energy	-1071.52004966	Eh
Nuclear Repulsion	1919.10105829	Eh
Electronic Energy	-2990.62110795	Eh
One Electron Energy	-5270.18316267	Eh
Two Electron Energy	2279.56205472	Eh
Potential Energy	-2138.45864484	Eh
Kinetic Energy	1066.93859518	Eh
Virial Ratio	2.00429402
Dispersion correction	-0.020505567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.31845	30.00512	0.68667
y	-1.11693	0.07807	-1.03886
z	7.16760	-6.26918	0.89843
μ [Debye]			3.90305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52004966	Eh
Final Single Point Energy	-1071.54055523
Nuclear Repulsion	1919.10105829	Eh
Dispersion correction	-0.020505567	Eh

Report data

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