mepronil_CONF74_gas

Title:	mepronil_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422281
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF74_gas
O	-3.385198	0.603323	-1.498778
O	1.328119	1.021682	-1.058525
N	0.788157	-0.588026	0.464528
C	-4.797456	0.547396	-1.636809
C	-2.740046	-0.202149	-0.636101
C	-0.590460	-0.753532	0.302864
C	3.065183	0.146458	0.298684
C	-1.365679	0.027469	-0.541445
C	3.443450	0.267124	1.640372
C	-5.491106	1.242208	-0.474342
C	-5.119165	1.211364	-2.962278
C	1.645023	0.264373	-0.170302
C	-3.340532	-1.210317	0.112175
C	-1.190826	-1.768177	1.056361
C	4.029614	-0.043012	-0.687685
C	-2.547969	-1.982777	0.950512
C	4.797050	0.152917	1.950764
C	2.464710	0.553179	2.748289
C	5.366055	-0.170687	-0.356156
C	5.749639	-0.076307	0.973021
H	-5.124424	-0.498955	-1.689212
H	-0.928352	0.810275	-1.139982
H	1.215615	-1.231159	1.110110
H	-5.240472	0.795314	0.487505
H	-5.211596	2.295798	-0.437300
H	-6.573631	1.184991	-0.593608
H	-4.804477	2.255541	-2.962612
H	-6.193037	1.182782	-3.146226
H	-4.621177	0.704169	-3.787897
H	-4.400476	-1.412169	0.058392
H	-0.595334	-2.385274	1.718847
H	3.720569	-0.094617	-1.723437
H	-3.007829	-2.769387	1.534054
H	5.108897	0.259245	2.982889
H	1.650974	1.203089	2.431316
H	2.015014	-0.357063	3.152151
H	2.969813	1.043802	3.579319
H	6.103906	-0.332400	-1.130356
H	6.792523	-0.164596	1.247794

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	C5	1.345072
O1	C4	1.420089
O2	C12	1.209498
N3	H23	1.006537
N3	C6	1.397896
N3	C12	1.365215
C4	H21	1.097499
C4	C11	1.516977
C4	C10	1.521592
C5	C8	1.396628
C5	C13	1.391727
C6	C14	1.399179
C6	C8	1.387006
C7	C15	1.392462
C7	C9	1.399204
C7	C12	1.500235
C8	H22	1.078094
C9	C17	1.393420
C9	C18	1.505736
C10	H24	1.089808
C10	H26	1.090577
C10	H25	1.090665
C11	H27	1.090566
C11	H28	1.089888
C11	H29	1.089443
C13	H30	1.080332
C13	C16	1.388402
C14	H31	1.083655
C14	C16	1.378076
C15	C19	1.382855
C15	H32	1.082106
C16	H33	1.082011
C17	H34	1.083437
C17	C20	1.384179
C18	H37	1.089243
C18	H35	1.088587
C18	H36	1.092644
C19	H38	1.081647
C19	C20	1.386635
C20	H39	1.082082

Total SCF energy

	Value	Units
Total Energy	-864.54178159	Eh
Nuclear Repulsion	1446.02897226	Eh
Electronic Energy	-2310.57075385	Eh
One Electron Energy	-4043.61955207	Eh
Two Electron Energy	1733.04879822	Eh
Potential Energy	-1725.27217668	Eh
Kinetic Energy	860.73039509	Eh
Virial Ratio	2.00442808
Dispersion correction	-0.015994654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.18610	15.96205	-0.22405
y	2.44130	-3.23483	-0.79353
z	1.67517	-0.67327	1.00190
μ [Debye]			3.29818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54178159	Eh
Final Single Point Energy	-864.55777624
Nuclear Repulsion	1446.02897226	Eh
Dispersion correction	-0.015994654	Eh

Report data

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