Imiprothrin_RS_CONF89_gas

Title:	Imiprothrin_RS_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411615
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_RS_CONF89_gas
O	0.144934	0.960915	-0.011064
O	1.277861	0.027646	-1.697317
O	-2.422746	3.505974	0.382211
O	-2.371746	-1.005334	-0.266172
N	-2.119388	1.291496	-0.170617
N	-3.776050	0.353596	0.958866
C	2.409462	-1.716357	0.682552
C	3.463799	-0.693533	0.386632
C	2.019641	-0.251808	0.574888
C	2.369242	-2.291059	2.078645
C	1.991429	-2.705493	-0.376514
C	4.180211	-0.620414	-0.902371
C	1.155764	0.232581	-0.519581
C	5.507552	-0.632955	-1.052090
C	6.121257	-0.551754	-2.418907
C	6.504829	-0.731719	0.063035
C	-0.889332	1.359301	-0.890579
C	-2.753884	2.355384	0.426010
C	-2.730373	0.068941	0.132370
C	-3.963566	1.768482	1.126882
C	-4.786512	-0.617988	1.282142
C	-6.006570	-0.437723	0.497811
C	-6.999456	-0.260425	-0.151062
H	4.068887	-0.427097	1.246599
H	1.809247	0.231459	1.521867
H	1.360289	-2.617788	2.337056
H	3.029461	-3.156874	2.156350
H	2.685903	-1.565724	2.829520
H	2.640987	-3.581072	-0.329622
H	0.967075	-3.039869	-0.203394
H	2.042854	-2.312438	-1.387265
H	3.575981	-0.555420	-1.797435
H	6.773236	0.321429	-2.505793
H	6.744395	-1.426264	-2.623856
H	5.368496	-0.485364	-3.203045
H	7.129922	-1.619222	-0.063293
H	7.181786	0.126186	0.054843
H	6.057474	-0.791157	1.052654
H	-0.736266	2.389681	-1.210344
H	-0.935059	0.708914	-1.762511
H	-3.982862	2.071803	2.176531
H	-4.882505	2.128900	0.651746
H	-5.024109	-0.559599	2.347673
H	-4.368653	-1.609647	1.104124
H	-7.880084	-0.114242	-0.729149

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	1.414908
O1	C13	1.345674
O2	C13	1.201652
O3	C18	1.198094
O4	C19	1.200631
N5	C17	1.426878
N5	C18	1.374921
N5	C19	1.399909
N6	C20	1.437113
N6	C21	1.438581
N6	C19	1.362925
C7	C8	1.498454
C7	C10	1.510290
C7	C11	1.508232
C7	C9	1.519360
C8	C12	1.476523
C8	H24	1.084741
C8	C9	1.521891
C9	H25	1.083781
C9	C13	1.476069
C10	H26	1.091565
C10	H28	1.090962
C10	H27	1.091587
C11	H29	1.091221
C11	H31	1.085705
C11	H30	1.091366
C12	C14	1.335817
C12	H32	1.081877
C14	C15	1.500472
C14	C16	1.499273
C15	H33	1.093195
C15	H35	1.089004
C15	H34	1.093194
C16	H38	1.087660
C16	H36	1.092869
C16	H37	1.092858
C17	H39	1.089661
C17	H40	1.088742
C18	C20	1.516247
C20	H42	1.095493
C20	H41	1.092767
C21	H44	1.090726
C21	C22	1.461579
C21	H43	1.093260
C22	C23	1.199289
C23	H45	1.063513

Total SCF energy

	Value	Units
Total Energy	-1071.51679930	Eh
Nuclear Repulsion	1906.61406001	Eh
Electronic Energy	-2978.13085932	Eh
One Electron Energy	-5245.32729861	Eh
Two Electron Energy	2267.19643930	Eh
Potential Energy	-2138.45674840	Eh
Kinetic Energy	1066.93994910	Eh
Virial Ratio	2.00428970
Dispersion correction	-0.020136876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20810	-33.00423	-0.79613
y	-14.45533	14.15687	-0.29846
z	1.63682	-0.49828	1.13854
μ [Debye]			3.61185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5167993	Eh
Final Single Point Energy	-1071.53693618
Nuclear Repulsion	1906.61406001	Eh
Dispersion correction	-0.020136876	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License