mepronil_CONF9_gas

Title:	mepronil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422278
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_CONF9_gas
O	-2.961022	0.649087	0.175548
O	2.943014	-1.948930	1.251092
N	0.955467	-2.223341	0.254349
C	-2.410255	1.626828	1.051713
C	-2.236340	-0.406138	-0.230813
C	-0.312545	-1.859174	-0.223579
C	2.009437	0.006924	0.323353
C	-0.973420	-0.730925	0.256428
C	1.936266	0.493985	-0.985678
C	-1.439682	2.535234	0.315817
C	-3.588008	2.393871	1.620317
C	2.014106	-1.453985	0.651602
C	-2.844916	-1.230058	-1.179385
C	-0.921488	-2.681074	-1.163991
C	2.216144	0.880728	1.387682
C	-2.189879	-2.360645	-1.624376
C	2.046838	1.870085	-1.175410
C	1.773226	-0.400354	-2.180405
C	2.301201	2.245886	1.179138
C	2.217288	2.741527	-0.112676
H	-1.892967	1.130494	1.882182
H	-0.498707	-0.130599	1.017295
H	1.102592	-3.209541	0.411801
H	-0.608818	1.988852	-0.129322
H	-1.952560	3.079712	-0.478439
H	-1.011640	3.264168	1.004315
H	-3.237231	3.149619	2.322905
H	-4.272342	1.732544	2.150850
H	-4.143680	2.900923	0.830627
H	-3.830755	-0.976182	-1.544810
H	-0.402269	-3.551722	-1.543415
H	2.314428	0.479932	2.388389
H	-2.668420	-2.999289	-2.354994
H	2.006592	2.263143	-2.184099
H	2.119157	0.102378	-3.082543
H	2.339214	-1.326083	-2.085883
H	0.727801	-0.670894	-2.338878
H	2.450481	2.914537	2.016321
H	2.294814	3.805261	-0.295851

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	1.343054
O1	C4	1.423723
O2	C12	1.211292
N3	C12	1.367639
N3	H23	1.009469
N3	C6	1.403170
C4	H21	1.097093
C4	C11	1.516169
C4	C10	1.519459
C5	C8	1.392069
C5	C13	1.396065
C6	C14	1.389498
C6	C8	1.392878
C7	C12	1.497339
C7	C15	1.392500
C7	C9	1.398622
C8	H22	1.079195
C9	C17	1.393512
C9	C18	1.501265
C10	H26	1.090227
C10	H24	1.089503
C10	H25	1.091028
C11	H27	1.089876
C11	H28	1.089556
C11	H29	1.090634
C13	H30	1.081604
C13	C16	1.380332
C14	H31	1.082395
C14	C16	1.386883
C15	H32	1.082456
C15	C19	1.383612
C16	H33	1.081975
C17	C20	1.384871
C17	H34	1.083313
C18	H35	1.089156
C18	H36	1.089152
C18	H37	1.091430
C19	C20	1.386176
C19	H38	1.081783
C20	H39	1.082171

Total SCF energy

	Value	Units
Total Energy	-864.53815973	Eh
Nuclear Repulsion	1565.25522573	Eh
Electronic Energy	-2429.79338546	Eh
One Electron Energy	-4281.69629310	Eh
Two Electron Energy	1851.90290763	Eh
Potential Energy	-1725.28520484	Eh
Kinetic Energy	860.74704511	Eh
Virial Ratio	2.00440445
Dispersion correction	-0.021304593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52834	7.64919	-0.87916
y	12.64018	-11.89734	0.74284
z	-1.81694	1.37901	-0.43793
μ [Debye]			3.13015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.53815973	Eh
Final Single Point Energy	-864.55946433
Nuclear Repulsion	1565.25522573	Eh
Dispersion correction	-0.021304593	Eh

Report data

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