Imiprothrin_RS_CONF57_gas

Title:	Imiprothrin_RS_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418440
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_CONF57_gas
O	0.926555	1.008596	-0.460336
O	2.403258	2.150846	-1.671685
O	-1.013383	2.463399	1.787302
O	-2.094094	0.105611	-1.960310
N	-1.297015	1.472998	-0.269386
N	-3.163567	0.336864	0.068004
C	3.385842	-0.052145	1.064970
C	2.966633	-1.097871	0.087214
C	3.194048	0.330125	-0.392869
C	4.821614	-0.062730	1.536616
C	2.426086	0.418644	2.130979
C	1.644472	-1.771013	0.160892
C	2.161565	1.252987	-0.907476
C	0.921379	-2.186118	-0.878599
C	-0.363449	-2.932280	-0.687934
C	1.304636	-1.938202	-2.304063
C	-0.088536	1.894049	-0.896132
C	-1.619578	1.751114	1.038880
C	-2.185523	0.562702	-0.851874
C	-2.886555	0.971622	1.327085
C	-4.165373	-0.682313	-0.096749
C	-3.903818	-1.862623	0.724703
C	-3.681366	-2.818032	1.414803
H	3.768876	-1.757435	-0.238004
H	4.119115	0.486444	-0.935976
H	5.144339	0.936600	1.833407
H	4.936685	-0.719794	2.400801
H	5.504018	-0.415146	0.762196
H	2.550719	-0.193421	3.026663
H	2.636223	1.451914	2.411382
H	1.382196	0.364115	1.838623
H	1.276011	-1.985465	1.160111
H	-1.186510	-2.430610	-1.200890
H	-0.298021	-3.937080	-1.113539
H	-0.631979	-3.030083	0.363350
H	1.368084	-2.877592	-2.859037
H	0.538338	-1.335400	-2.798169
H	2.258842	-1.425825	-2.408449
H	0.133520	2.919666	-0.600797
H	-0.214813	1.848596	-1.977361
H	-2.705503	0.248576	2.129004
H	-3.687452	1.642743	1.648715
H	-4.194038	-0.958766	-1.151435
H	-5.149466	-0.275169	0.151451
H	-3.482965	-3.672281	2.016561

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	1.336006
O1	C17	1.415752
O2	C13	1.203570
O3	C18	1.197897
O4	C19	1.202465
N5	C19	1.399063
N5	C17	1.424962
N5	C18	1.375847
N6	C20	1.436989
N6	C19	1.361524
N6	C21	1.438569
C7	C10	1.511292
C7	C11	1.509685
C7	C9	1.519279
C7	C8	1.491739
C8	C12	1.485483
C8	H24	1.088295
C8	C9	1.523604
C9	H25	1.084043
C9	C13	1.477334
C10	H26	1.091282
C10	H28	1.090687
C10	H27	1.091691
C11	H30	1.091068
C11	H31	1.085427
C11	H29	1.091974
C12	H32	1.086366
C12	C14	1.332560
C14	C16	1.496762
C14	C15	1.497963
C15	H33	1.091891
C15	H34	1.093180
C15	H35	1.089436
C16	H37	1.093034
C16	H36	1.092921
C16	H38	1.088088
C17	H40	1.089527
C17	H39	1.090148
C18	C20	1.515223
C20	H41	1.094828
C20	H42	1.093291
C21	H44	1.093530
C21	C22	1.461618
C21	H43	1.090693
C22	C23	1.199387
C23	H45	1.063587

Total SCF energy

	Value	Units
Total Energy	-1071.51348613	Eh
Nuclear Repulsion	2060.87842047	Eh
Electronic Energy	-3132.39190660	Eh
One Electron Energy	-5553.68889040	Eh
Two Electron Energy	2421.29698380	Eh
Potential Energy	-2138.46075738	Eh
Kinetic Energy	1066.94727125	Eh
Virial Ratio	2.00427970
Dispersion correction	-0.026124565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01369	-14.20909	-1.19540
y	-14.28194	13.27189	-1.01005
z	4.50762	-3.55868	0.94895
μ [Debye]			4.65203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51348613	Eh
Final Single Point Energy	-1071.53961069
Nuclear Repulsion	2060.87842047	Eh
Dispersion correction	-0.026124565	Eh

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