Imiprothrin_RS_CONF1_gas

Title:	Imiprothrin_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411653
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_CONF1_gas
O	0.903138	1.864784	-0.993893
O	1.170262	1.068130	1.078339
O	-1.561025	2.346700	2.015905
O	-1.756829	0.874034	-2.297191
N	-1.328241	1.781095	-0.210213
N	-2.903072	0.242694	-0.400501
C	3.858922	-0.100711	0.078492
C	2.835518	-1.105811	-0.323234
C	2.639943	0.370876	-0.685576
C	5.145482	-0.077721	-0.715339
C	4.065357	0.255293	1.530648
C	1.957864	-1.791149	0.655398
C	1.529248	1.114010	-0.065323
C	0.790172	-2.360908	0.356440
C	-0.012150	-3.077257	1.398999
C	0.185789	-2.334430	-1.014434
C	-0.220919	2.609314	-0.583114
C	-1.850222	1.683933	1.063574
C	-1.978772	0.938644	-1.117459
C	-2.907481	0.599347	0.989814
C	-3.813779	-0.699137	-0.989025
C	-3.732521	-2.015524	-0.362307
C	-3.679233	-3.089176	0.169844
H	3.094316	-1.707378	-1.190685
H	2.804403	0.619544	-1.727440
H	5.862390	-0.789644	-0.302292
H	4.987629	-0.340301	-1.762360
H	5.604945	0.911747	-0.686916
H	4.494656	1.254726	1.616967
H	3.154441	0.240473	2.120225
H	4.774119	-0.444500	1.978247
H	2.311405	-1.847397	1.679198
H	0.489609	-3.090182	2.365639
H	-0.989007	-2.604190	1.529613
H	-0.206066	-4.112303	1.105003
H	0.229470	-3.323347	-1.479159
H	-0.872129	-2.069361	-0.964332
H	0.673067	-1.628009	-1.683883
H	0.004272	3.253812	0.267459
H	-0.483524	3.215335	-1.447116
H	-2.635517	-0.237647	1.640008
H	-3.873910	0.987912	1.324045
H	-3.576572	-0.773710	-2.051438
H	-4.843905	-0.332840	-0.918582
H	-3.626924	-4.044976	0.633370

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	1.348302
O1	C17	1.409457
O2	C13	1.199558
O3	C18	1.195755
O4	C19	1.202165
N5	C17	1.432188
N5	C19	1.398574
N5	C18	1.380014
N6	C19	1.361141
N6	C20	1.435338
N6	C21	1.436243
C7	C11	1.509341
C7	C10	1.511930
C7	C9	1.513970
C7	C8	1.489619
C8	H24	1.086890
C8	C12	1.482459
C8	C9	1.533019
C9	C13	1.473297
C9	H25	1.083681
C10	H28	1.091312
C10	H26	1.091512
C10	H27	1.090926
C11	H29	1.091153
C11	H30	1.085168
C11	H31	1.091970
C12	H32	1.084584
C12	C14	1.333231
C14	C16	1.498424
C14	C15	1.497934
C15	H34	1.093207
C15	H35	1.093324
C15	H33	1.089184
C16	H38	1.088408
C16	H36	1.093542
C16	H37	1.091770
C17	H39	1.090671
C17	H40	1.087530
C18	C20	1.516431
C20	H42	1.093928
C20	H41	1.094201
C21	C22	1.460224
C21	H44	1.095580
C21	H43	1.091123
C22	C23	1.199480
C23	H45	1.063554

Total SCF energy

	Value	Units
Total Energy	-1071.51332703	Eh
Nuclear Repulsion	2064.90922998	Eh
Electronic Energy	-3136.42255702	Eh
One Electron Energy	-5562.16417196	Eh
Two Electron Energy	2425.74161494	Eh
Potential Energy	-2138.46346939	Eh
Kinetic Energy	1066.95014235	Eh
Virial Ratio	2.00427685
Dispersion correction	-0.025880284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51161	-16.96926	-0.45765
y	-15.76557	15.03611	-0.72946
z	2.23734	-2.53538	-0.29804
μ [Debye]			2.31624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51332703	Eh
Final Single Point Energy	-1071.53920732
Nuclear Repulsion	2064.90922998	Eh
Dispersion correction	-0.025880284	Eh

Report data

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