mepronil_CONF60_gas

Title:	mepronil_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422285
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_CONF60_gas
O	-4.259147	0.025818	-0.212248
O	2.059180	-1.910242	-0.376023
N	0.510887	-0.319398	0.150940
C	-4.257870	1.431667	-0.014774
C	-3.109165	-0.671014	-0.275801
C	-0.708682	-0.951831	-0.113599
C	2.827544	0.182876	0.453817
C	-1.847139	-0.141086	-0.043221
C	3.952339	0.419465	-0.346878
C	-3.877052	2.167125	-1.291459
C	-5.655917	1.796047	0.447328
C	1.782990	-0.804081	0.028797
C	-3.234986	-2.025633	-0.584716
C	-0.831852	-2.301230	-0.422054
C	2.693541	0.825137	1.682117
C	-2.103535	-2.811534	-0.650731
C	4.900414	1.325668	0.117256
C	4.157273	-0.254849	-1.672482
C	3.659876	1.709119	2.133708
C	4.765652	1.963755	1.340866
H	-3.555075	1.693538	0.786836
H	-1.723068	0.907941	0.196250
H	0.441999	0.654016	0.397712
H	-2.891417	1.883301	-1.660121
H	-4.600295	1.960081	-2.081153
H	-3.868607	3.243681	-1.117559
H	-5.720454	2.866401	0.642210
H	-5.918131	1.269508	1.364369
H	-6.396119	1.547312	-0.314024
H	-4.217477	-2.440117	-0.765409
H	0.031559	-2.940405	-0.489221
H	1.839418	0.607459	2.312618
H	-2.205851	-3.861906	-0.890095
H	5.767985	1.533695	-0.497048
H	4.984580	0.206863	-2.209865
H	4.381668	-1.313180	-1.547627
H	3.273671	-0.192877	-2.307831
H	3.549742	2.189628	3.096494
H	5.527581	2.656644	1.672937

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	1.346132
O1	C4	1.419651
O2	C12	1.209856
N3	C6	1.399036
N3	C12	1.366778
N3	H23	1.006567
C4	H21	1.097759
C4	C11	1.516854
C4	C10	1.521790
C5	C8	1.388390
C5	C13	1.395081
C6	C14	1.389674
C6	C8	1.399409
C7	C9	1.400804
C7	C12	1.498606
C7	C15	1.392543
C8	H22	1.083142
C9	C17	1.391212
C9	C18	1.501307
C10	H26	1.090544
C10	H25	1.090671
C10	H24	1.089928
C11	H28	1.089479
C11	H29	1.090608
C11	H27	1.089863
C13	H30	1.081543
C13	C16	1.379195
C14	C16	1.389202
C14	H31	1.076352
C15	H32	1.083716
C15	C19	1.385338
C16	H33	1.082148
C17	H34	1.083201
C17	C20	1.386556
C18	H36	1.089039
C18	H37	1.090074
C18	H35	1.089218
C19	H38	1.081654
C19	C20	1.384261
C20	H39	1.082082

Total SCF energy

	Value	Units
Total Energy	-864.54312196	Eh
Nuclear Repulsion	1447.87976629	Eh
Electronic Energy	-2312.42288826	Eh
One Electron Energy	-4047.14011815	Eh
Two Electron Energy	1734.71722989	Eh
Potential Energy	-1725.27461719	Eh
Kinetic Energy	860.73149523	Eh
Virial Ratio	2.00442836
Dispersion correction	-0.015758556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.49460	10.28776	-0.20685
y	11.65206	-9.95001	1.70206
z	-3.12342	3.43017	0.30675
μ [Debye]			4.42731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54312196	Eh
Final Single Point Energy	-864.55888052
Nuclear Repulsion	1447.87976629	Eh
Dispersion correction	-0.015758556	Eh

Report data

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