mepronil_CONF79_gas

Title:	mepronil_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422279
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_CONF79_gas
O	-4.116510	0.151956	-0.768036
O	2.019069	-2.129139	0.293475
N	0.555777	-0.376613	0.184151
C	-4.085540	1.556326	-0.561684
C	-3.019306	-0.604785	-0.581055
C	-0.670875	-0.977608	-0.122301
C	2.848348	0.073280	0.650977
C	-1.758059	-0.110569	-0.275898
C	3.577927	0.641467	-0.396217
C	-5.288798	2.119776	-1.293345
C	-4.117061	1.895058	0.921369
C	1.782850	-0.946118	0.360807
C	-3.196137	-1.980715	-0.730128
C	-0.844224	-2.348148	-0.271089
C	3.125941	0.403036	1.970640
C	-2.114396	-2.821974	-0.575116
C	4.580570	1.550550	-0.076593
C	3.288943	0.281820	-1.825403
C	4.129518	1.311522	2.269696
C	4.856880	1.886282	1.240370
H	-3.180957	1.978640	-1.018421
H	-1.594575	0.953318	-0.155633
H	0.531724	0.624868	0.286824
H	-5.315454	3.204662	-1.192720
H	-5.252312	1.880190	-2.355529
H	-6.217659	1.720824	-0.884054
H	-4.081768	2.975960	1.061682
H	-3.278369	1.462408	1.466532
H	-5.036587	1.526607	1.377626
H	-4.177724	-2.367234	-0.968618
H	-0.020901	-3.031372	-0.152345
H	2.558847	-0.058466	2.769694
H	-2.256261	-3.888385	-0.692219
H	5.159269	1.999789	-0.874582
H	2.306842	0.638797	-2.141735
H	4.025863	0.718069	-2.497696
H	3.300713	-0.797930	-1.975175
H	4.344247	1.562698	3.299707
H	5.645456	2.593730	1.460723

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	1.345911
O1	C4	1.419787
O2	C12	1.208252
N3	C6	1.399922
N3	H23	1.007018
N3	C12	1.364277
C4	C11	1.521571
C4	H21	1.097829
C4	C10	1.516784
C5	C8	1.388566
C5	C13	1.395233
C6	C14	1.389449
C6	C8	1.399042
C7	C15	1.388275
C7	C12	1.502883
C7	C9	1.397046
C8	H22	1.083073
C9	C17	1.390642
C9	C18	1.501809
C10	H26	1.090626
C10	H25	1.089480
C10	H24	1.089869
C11	H28	1.089859
C11	H29	1.090621
C11	H27	1.090542
C13	H30	1.081567
C13	C16	1.379097
C14	C16	1.389345
C14	H31	1.076455
C15	H32	1.083082
C15	C19	1.386343
C16	H33	1.082160
C17	C20	1.386887
C17	H34	1.083280
C18	H37	1.090151
C18	H36	1.088734
C18	H35	1.091797
C19	C20	1.385250
C19	H38	1.081721
C20	H39	1.082077

Total SCF energy

	Value	Units
Total Energy	-864.54071469	Eh
Nuclear Repulsion	1452.18147658	Eh
Electronic Energy	-2316.72219127	Eh
One Electron Energy	-4055.63487809	Eh
Two Electron Energy	1738.91268682	Eh
Potential Energy	-1725.28001635	Eh
Kinetic Energy	860.73930166	Eh
Virial Ratio	2.00441645
Dispersion correction	-0.016209848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.71148	11.39816	-0.31333
y	12.81439	-11.00284	1.81155
z	-3.01113	3.02266	0.01153
μ [Debye]			4.67306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54071469	Eh
Final Single Point Energy	-864.55692454
Nuclear Repulsion	1452.18147658	Eh
Dispersion correction	-0.016209848	Eh

Report data

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