Imiprothrin_RS_CONF132_gas

Title:	Imiprothrin_RS_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460724
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF132_gas
O	0.269090	1.092150	-0.598777
O	1.816454	1.240784	1.017273
O	-1.614608	-0.095893	1.758170
O	-2.810681	2.655665	-1.673745
N	-1.901394	1.460724	0.090868
N	-3.987920	1.051639	-0.511475
C	3.555542	-0.587207	-0.772431
C	2.689518	-1.540918	-0.013308
C	2.055268	-0.368267	-0.746896
C	4.104476	-1.060424	-2.098482
C	4.495473	0.337511	-0.040133
C	2.672196	-1.639005	1.469750
C	1.417447	0.726954	0.009308
C	3.629674	-2.218165	2.194129
C	3.516345	-2.326419	3.684698
C	4.875473	-2.806161	1.604784
C	-0.580157	2.004532	0.066398
C	-2.283891	0.427767	0.913153
C	-2.905335	1.817029	-0.818674
C	-3.711551	0.096740	0.525672
C	-5.193037	1.046330	-1.295921
C	-5.376204	-0.202204	-2.032371
C	-5.528261	-1.238086	-2.617207
H	2.500646	-2.485795	-0.518730
H	1.530042	-0.622455	-1.659997
H	3.412100	-1.724994	-2.617222
H	4.313794	-0.217440	-2.759242
H	5.039079	-1.606323	-1.952476
H	4.634544	1.264933	-0.598346
H	4.157361	0.590862	0.959200
H	5.472932	-0.140936	0.047785
H	1.798911	-1.252955	1.984074
H	4.356849	-1.832046	4.178244
H	2.597390	-1.876297	4.057222
H	3.536009	-3.370814	4.006848
H	4.958841	-3.866576	1.857446
H	4.915923	-2.718284	0.520643
H	5.765059	-2.320374	2.013832
H	-0.238266	2.187181	1.083839
H	-0.609161	2.941244	-0.487994
H	-3.777222	-0.937039	0.172035
H	-4.376522	0.202899	1.387453
H	-5.144387	1.886703	-1.989676
H	-6.059190	1.216963	-0.649430
H	-5.666689	-2.149112	-3.148374

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	1.412841
O1	C13	1.349763
O2	C13	1.199675
O3	C18	1.198421
O4	C19	1.201423
N5	C17	1.428983
N5	C19	1.400756
N5	C18	1.374575
N6	C21	1.437947
N6	C19	1.360949
N6	C20	1.436623
C7	C10	1.511183
C7	C9	1.516380
C7	C11	1.508255
C7	C8	1.495269
C8	C12	1.486399
C8	C9	1.521688
C8	H24	1.088079
C9	C13	1.475862
C9	H25	1.083618
C10	H27	1.091348
C10	H28	1.092157
C10	H26	1.090930
C11	H29	1.091354
C11	H31	1.091818
C11	H30	1.084976
C12	C14	1.333010
C12	H32	1.084523
C14	C15	1.498786
C14	C16	1.498360
C15	H35	1.093128
C15	H34	1.088973
C15	H33	1.092904
C16	H38	1.093011
C16	H37	1.088449
C16	H36	1.093283
C17	H39	1.088777
C17	H40	1.088862
C18	C20	1.515894
C20	H41	1.094564
C20	H42	1.093674
C21	H43	1.090821
C21	H44	1.094206
C21	C22	1.461077
C22	C23	1.199252
C23	H45	1.063611

Total SCF energy

	Value	Units
Total Energy	-1071.51541033	Eh
Nuclear Repulsion	1926.98833458	Eh
Electronic Energy	-2998.50374491	Eh
One Electron Energy	-5286.26669356	Eh
Two Electron Energy	2287.76294865	Eh
Potential Energy	-2138.45225082	Eh
Kinetic Energy	1066.93684049	Eh
Virial Ratio	2.00429132
Dispersion correction	-0.021422134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.82560	-31.72710	-0.90150
y	-16.09820	15.27180	-0.82640
z	4.97674	-5.32183	-0.34509
μ [Debye]			3.22990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51541033	Eh
Final Single Point Energy	-1071.53683247
Nuclear Repulsion	1926.98833458	Eh
Dispersion correction	-0.021422134	Eh

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