mepronil_CONF62_gas

Title:	mepronil_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422284
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_CONF62_gas
O	-3.452993	0.674021	-1.244238
O	1.235745	1.138297	-0.718753
N	0.717334	-0.587654	0.679725
C	-4.847982	0.545128	-1.475373
C	-2.815726	-0.135905	-0.379682
C	-0.669822	-0.709259	0.554555
C	3.008826	0.047763	0.431825
C	-1.433424	0.051806	-0.318074
C	3.833425	1.125784	0.778808
C	-5.297662	1.855501	-2.093151
C	-5.146095	-0.639903	-2.381947
C	1.575590	0.275087	0.058126
C	-3.435741	-1.086894	0.425207
C	-1.290006	-1.664388	1.367503
C	3.527934	-1.243420	0.380497
C	-2.655013	-1.838884	1.292925
C	5.161923	0.853234	1.088818
C	3.333939	2.540527	0.837455
C	4.859190	-1.489321	0.674358
C	5.676963	-0.432987	1.036970
H	-5.372806	0.420283	-0.519666
H	-0.983123	0.798710	-0.951545
H	1.132001	-1.186457	1.374411
H	-4.794659	2.032967	-3.044409
H	-6.371457	1.834643	-2.278556
H	-5.085146	2.695507	-1.432645
H	-4.668189	-0.507284	-3.353367
H	-6.220737	-0.729275	-2.544487
H	-4.795372	-1.582737	-1.962437
H	-4.502469	-1.255664	0.397769
H	-0.704157	-2.266043	2.052421
H	2.893151	-2.066726	0.074305
H	-3.130353	-2.579352	1.922646
H	5.809324	1.672643	1.376378
H	4.077627	3.187283	1.302044
H	3.121405	2.926826	-0.158803
H	2.411984	2.628833	1.413085
H	5.251560	-2.495616	0.616492
H	6.717825	-0.605698	1.277089

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	1.345194
O1	C4	1.419870
O2	C12	1.210028
N3	H23	1.006530
N3	C6	1.398091
N3	C12	1.366496
C4	C10	1.516885
C4	H21	1.097453
C4	C11	1.521528
C5	C8	1.396349
C5	C13	1.391634
C6	C14	1.399208
C6	C8	1.387007
C7	C12	1.498497
C7	C9	1.400889
C7	C15	1.392574
C8	H22	1.077925
C9	C18	1.501474
C9	C17	1.391149
C10	H26	1.089514
C10	H25	1.089883
C10	H24	1.090595
C11	H29	1.089923
C11	H28	1.090533
C11	H27	1.090706
C13	H30	1.080345
C13	C16	1.388510
C14	H31	1.083661
C14	C16	1.378135
C15	C19	1.385303
C15	H32	1.083760
C16	H33	1.082030
C17	H34	1.083167
C17	C20	1.386477
C18	H35	1.089591
C18	H37	1.090481
C18	H36	1.089462
C19	C20	1.384226
C19	H38	1.081634
C20	H39	1.082072

Total SCF energy

	Value	Units
Total Energy	-864.54383775	Eh
Nuclear Repulsion	1441.27293923	Eh
Electronic Energy	-2305.81677698	Eh
One Electron Energy	-4034.22985689	Eh
Two Electron Energy	1728.41307991	Eh
Potential Energy	-1725.27425092	Eh
Kinetic Energy	860.73041317	Eh
Virial Ratio	2.00443045
Dispersion correction	-0.015613212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29602	14.13309	-0.16293
y	2.74348	-3.52566	-0.78218
z	-4.25716	4.98982	0.73266
μ [Debye]			2.75541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54383775	Eh
Final Single Point Energy	-864.55945096
Nuclear Repulsion	1441.27293923	Eh
Dispersion correction	-0.015613212	Eh

Report data

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