Imiprothrin_RR_CONF87_gas

Title:	Imiprothrin_RR_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411846
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_CONF87_gas
O	0.137696	1.037540	-0.004784
O	-0.884680	2.414807	-1.437955
O	0.676525	-1.613213	-1.715148
O	3.619896	0.663948	0.916824
N	2.011568	-0.164571	-0.529345
N	3.369324	-1.585402	0.483736
C	-3.172473	2.435012	0.707074
C	-3.483011	1.401944	-0.321571
C	-2.121124	1.400276	0.348014
C	-3.768438	2.283135	2.087298
C	-3.017408	3.874665	0.282445
C	-4.443091	0.297768	-0.064476
C	-0.931605	1.704167	-0.469229
C	-4.265276	-0.985613	-0.382785
C	-5.316172	-2.010504	-0.077449
C	-3.040159	-1.520201	-1.058557
C	1.309020	1.046342	-0.800518
C	1.602725	-1.395059	-0.986453
C	3.081592	-0.259541	0.369561
C	2.562835	-2.399874	-0.382492
C	4.538181	-2.073705	1.165352
C	5.543672	-2.594121	0.241931
C	6.347539	-3.040147	-0.528185
H	-3.459469	1.771277	-1.344477
H	-1.963231	0.628393	1.092203
H	-3.153565	2.795949	2.828624
H	-4.766520	2.724427	2.125051
H	-3.857034	1.240132	2.390968
H	-2.336695	4.407435	0.949033
H	-2.642391	3.979890	-0.732066
H	-3.986198	4.375143	0.334933
H	-5.380745	0.583178	0.405154
H	-4.916267	-2.802043	0.561143
H	-6.180259	-1.577949	0.425302
H	-5.666585	-2.497138	-0.990893
H	-2.316411	-0.755103	-1.325086
H	-2.532418	-2.251599	-0.425106
H	-3.311975	-2.047047	-1.976239
H	1.060416	1.097223	-1.859967
H	1.950393	1.887065	-0.537640
H	2.014331	-3.176818	0.156784
H	3.150299	-2.883265	-1.170039
H	4.254973	-2.857295	1.874150
H	4.953038	-1.251928	1.750400
H	7.070200	-3.422623	-1.208548

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	1.342947
O1	C17	1.416076
O2	C13	1.202348
O3	C18	1.198513
O4	C19	1.200875
N5	C17	1.425980
N5	C19	1.400715
N5	C18	1.374846
N6	C20	1.436712
N6	C21	1.438495
N6	C19	1.361519
C7	C9	1.518202
C7	C10	1.511046
C7	C11	1.508958
C7	C8	1.490562
C8	C9	1.517591
C8	H24	1.087795
C8	C12	1.485616
C9	C13	1.474853
C9	H25	1.083767
C10	H28	1.089917
C10	H26	1.091151
C10	H27	1.091939
C11	H30	1.086712
C11	H31	1.091690
C11	H29	1.091583
C12	C14	1.334168
C12	H32	1.086833
C14	C15	1.499338
C14	C16	1.497786
C15	H33	1.092821
C15	H34	1.089270
C15	H35	1.092695
C16	H36	1.086381
C16	H37	1.092705
C16	H38	1.092516
C17	H40	1.089623
C17	H39	1.089415
C18	C20	1.515333
C20	H41	1.093306
C20	H42	1.094994
C21	H44	1.090736
C21	H43	1.093899
C21	C22	1.461010
C22	C23	1.199258
C23	H45	1.063683

Total SCF energy

	Value	Units
Total Energy	-1071.51888835	Eh
Nuclear Repulsion	1927.71509757	Eh
Electronic Energy	-2999.23398592	Eh
One Electron Energy	-5287.42839002	Eh
Two Electron Energy	2288.19440410	Eh
Potential Energy	-2138.46400182	Eh
Kinetic Energy	1066.94511347	Eh
Virial Ratio	2.00428679
Dispersion correction	-0.021261247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.75381	30.09644	0.34263
y	0.42237	-1.86528	-1.44291
z	5.13923	-4.48534	0.65389
μ [Debye]			4.11971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51888835	Eh
Final Single Point Energy	-1071.54014959
Nuclear Repulsion	1927.71509757	Eh
Dispersion correction	-0.021261247	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License