mepronil_CONF13_gas

Title:	mepronil_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422292
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_CONF13_gas
O	-3.945717	-0.076934	-1.042801
O	0.788496	1.137182	-0.523999
N	0.582239	-0.857871	0.563594
C	-3.619635	1.107652	-1.760611
C	-3.017019	-0.736006	-0.328769
C	-0.784679	-1.144751	0.473635
C	2.752072	0.123833	0.355263
C	-1.670696	-0.383043	-0.287371
C	3.449691	1.234536	0.848019
C	-4.727817	1.301503	-2.777728
C	-3.495594	2.301309	-0.826438
C	1.282446	0.208553	0.077529
C	-3.478548	-1.841605	0.385762
C	-1.243875	-2.250397	1.184650
C	3.429680	-1.058019	0.066414
C	-2.586421	-2.585855	1.131318
C	4.818996	1.101210	1.054244
C	2.776211	2.537979	1.166649
C	4.797192	-1.162208	0.261661
C	5.492092	-0.075751	0.764285
H	-2.676443	0.963967	-2.301965
H	-1.297371	0.470662	-0.825864
H	1.108559	-1.496462	1.137103
H	-4.527279	2.183545	-3.385674
H	-4.806467	0.443382	-3.444489
H	-5.691086	1.443317	-2.286076
H	-3.247814	3.197178	-1.396411
H	-2.716211	2.165393	-0.077448
H	-4.438181	2.480831	-0.307584
H	-4.527254	-2.102416	0.344003
H	-0.560127	-2.844642	1.779230
H	2.889237	-1.900309	-0.349196
H	-2.941348	-3.444826	1.685287
H	5.371976	1.944045	1.450411
H	3.454486	3.192915	1.710786
H	2.461514	3.052261	0.260847
H	1.885073	2.402498	1.778328
H	5.312314	-2.081899	0.019334
H	6.559532	-0.139853	0.929571

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	1.344135
O1	C4	1.422963
O2	C12	1.211682
N3	C6	1.399592
N3	H23	1.006839
N3	C12	1.365214
C4	C11	1.520816
C4	H21	1.096960
C4	C10	1.516632
C5	C8	1.392438
C5	C13	1.394960
C6	C14	1.392428
C6	C8	1.394401
C7	C9	1.401122
C7	C12	1.498037
C7	C15	1.392609
C8	H22	1.076178
C9	C17	1.391151
C9	C18	1.501354
C10	H24	1.089868
C10	H26	1.090743
C10	H25	1.089554
C11	H27	1.090342
C11	H29	1.090829
C11	H28	1.089448
C13	H30	1.081458
C13	C16	1.380454
C14	C16	1.384849
C14	H31	1.083588
C15	C19	1.385304
C15	H32	1.083634
C16	H33	1.081982
C17	H34	1.083100
C17	C20	1.386496
C18	H35	1.088615
C18	H37	1.089327
C18	H36	1.088116
C19	H38	1.081621
C19	C20	1.384162
C20	H39	1.082061

Total SCF energy

	Value	Units
Total Energy	-864.54510455	Eh
Nuclear Repulsion	1463.12149152	Eh
Electronic Energy	-2327.66659607	Eh
One Electron Energy	-4077.85915245	Eh
Two Electron Energy	1750.19255638	Eh
Potential Energy	-1725.28190492	Eh
Kinetic Energy	860.73680037	Eh
Virial Ratio	2.00442447
Dispersion correction	-0.016040515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86705	8.58904	0.72199
y	9.38710	-9.67739	-0.29029
z	-3.16360	3.59437	0.43077
μ [Debye]			2.26077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54510455	Eh
Final Single Point Energy	-864.56114506
Nuclear Repulsion	1463.12149152	Eh
Dispersion correction	-0.016040515	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License