Imiprothrin_RR_CONF14_gas

Title:	Imiprothrin_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411901
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_CONF14_gas
O	0.321921	1.855336	1.091913
O	0.265720	-0.375630	1.282158
O	3.417814	-0.328504	2.145447
O	1.952839	2.067692	-1.447355
N	2.516667	1.100990	0.577730
N	3.287940	0.194451	-1.287720
C	-2.131759	0.227557	-0.751035
C	-2.597412	-0.378551	0.542582
C	-1.683879	0.820425	0.572998
C	-3.083300	1.067266	-1.568832
C	-1.150820	-0.544591	-1.598955
C	-3.984870	-0.254177	1.028847
C	-0.286879	0.660975	1.028260
C	-4.767216	-1.241063	1.471394
C	-6.159574	-0.960591	1.953521
C	-4.365251	-2.683431	1.537281
C	1.692623	1.905789	1.428255
C	3.215203	-0.007695	1.010785
C	2.517834	1.216227	-0.814386
C	3.698304	-0.703911	-0.243747
C	3.322294	-0.159701	-2.681416
C	2.495140	-1.326864	-2.983735
C	1.824054	-2.296104	-3.205574
H	-2.093992	-1.304590	0.797349
H	-2.126541	1.781325	0.813619
H	-3.711287	0.430710	-2.194552
H	-3.745499	1.679194	-0.958093
H	-2.528338	1.739410	-2.225047
H	-0.509825	-1.202703	-1.016044
H	-1.690852	-1.163998	-2.317601
H	-0.507864	0.132233	-2.165099
H	-4.402067	0.748735	1.031284
H	-6.897417	-1.522880	1.375499
H	-6.282738	-1.266465	2.995596
H	-6.414871	0.096159	1.883477
H	-4.419665	-3.053168	2.564163
H	-5.051407	-3.298239	0.949273
H	-3.359595	-2.874944	1.170645
H	1.959117	2.955917	1.333422
H	1.868640	1.572606	2.452197
H	4.780371	-0.852664	-0.213198
H	3.218038	-1.685035	-0.323869
H	4.353755	-0.356915	-2.986141
H	2.980848	0.701729	-3.256724
H	1.224855	-3.150001	-3.412969

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	1.342083
O1	C17	1.412266
O2	C13	1.201824
O3	C18	1.196423
O4	C19	1.202024
N5	C19	1.396878
N5	C17	1.431832
N5	C18	1.380098
N6	C19	1.364234
N6	C21	1.438399
N6	C20	1.437126
C7	C8	1.502546
C7	C9	1.518273
C7	C10	1.509746
C7	C11	1.509113
C8	C9	1.507651
C8	C12	1.475453
C8	H24	1.084383
C9	H25	1.084978
C9	C13	1.477937
C10	H28	1.091045
C10	H27	1.089020
C10	H26	1.091374
C11	H29	1.088013
C11	H30	1.091674
C11	H31	1.091789
C12	H32	1.086228
C12	C14	1.334862
C14	C16	1.498780
C14	C15	1.499924
C15	H33	1.093019
C15	H34	1.093000
C15	H35	1.089405
C16	H36	1.092773
C16	H38	1.087402
C16	H37	1.092956
C17	H40	1.091078
C17	H39	1.087557
C18	C20	1.513920
C20	H42	1.095299
C20	H41	1.092671
C21	C22	1.462139
C21	H43	1.093464
C21	H44	1.090700
C22	C23	1.199581
C23	H45	1.063575

Total SCF energy

	Value	Units
Total Energy	-1071.51603158	Eh
Nuclear Repulsion	1998.57101789	Eh
Electronic Energy	-3070.08704947	Eh
One Electron Energy	-5429.39670536	Eh
Two Electron Energy	2359.30965588	Eh
Potential Energy	-2138.45456598	Eh
Kinetic Energy	1066.93853440	Eh
Virial Ratio	2.00429031
Dispersion correction	-0.023284337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53421	31.44645	-0.08776
y	-9.46911	9.16989	-0.29922
z	-3.18213	2.34655	-0.83558
μ [Debye]			2.26695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51603158	Eh
Final Single Point Energy	-1071.53931592
Nuclear Repulsion	1998.57101789	Eh
Dispersion correction	-0.023284337	Eh

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