mepronil_CONF75_gas

Title:	mepronil_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422280
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_CONF75_gas
O	-4.154607	0.174714	-0.289628
O	2.028677	-2.164035	-0.151434
N	0.595047	-0.399990	0.045059
C	-4.057628	1.579501	-0.471370
C	-3.052586	-0.595229	-0.214644
C	-0.669427	-0.991892	-0.043223
C	2.955894	0.000265	0.137697
C	-1.753598	-0.111965	-0.131269
C	3.087696	0.868094	1.227136
C	-3.660775	1.925019	-1.899354
C	-5.417208	2.147597	-0.112281
C	1.829456	-0.982049	0.008697
C	-3.270734	-1.972981	-0.205365
C	-0.884194	-2.364884	-0.037564
C	3.922818	-0.023817	-0.863038
C	-2.191638	-2.827509	-0.115867
C	4.189797	1.719704	1.254323
C	2.117822	0.885304	2.378210
C	5.000122	0.843165	-0.826134
C	5.130569	1.721727	0.238440
H	-3.319714	1.994795	0.227530
H	-1.557968	0.953368	-0.134053
H	0.592778	0.606232	0.072769
H	-2.700709	1.493654	-2.182145
H	-4.410453	1.560475	-2.602628
H	-3.586346	3.006522	-2.017826
H	-5.409334	3.232735	-0.213510
H	-5.687711	1.906263	0.915138
H	-6.191287	1.753507	-0.771762
H	-4.282120	-2.350896	-0.268174
H	-0.063065	-3.058476	0.019621
H	3.821614	-0.728853	-1.677790
H	-2.365377	-3.895586	-0.109747
H	4.316806	2.386554	2.098629
H	1.769485	-0.111855	2.643145
H	2.588067	1.313009	3.262520
H	1.232778	1.490958	2.171601
H	5.738539	0.825136	-1.616315
H	5.973859	2.398008	0.287442

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	1.346434
O1	C4	1.419810
O2	C12	1.209306
N3	C6	1.398941
N3	H23	1.006606
N3	C12	1.365240
C4	H21	1.097929
C4	C11	1.516620
C4	C10	1.521845
C5	C13	1.394946
C5	C8	1.388476
C6	C8	1.399089
C6	C14	1.389699
C7	C12	1.500148
C7	C15	1.391759
C7	C9	1.399063
C8	H22	1.083150
C9	C17	1.393056
C9	C18	1.505298
C10	H24	1.089850
C10	H26	1.090515
C10	H25	1.090644
C11	H27	1.089878
C11	H28	1.089497
C11	H29	1.090606
C13	H30	1.081511
C13	C16	1.379375
C14	C16	1.389087
C14	H31	1.076379
C15	H32	1.082192
C15	C19	1.383331
C16	H33	1.082133
C17	H34	1.083362
C17	C20	1.384585
C18	H36	1.089067
C18	H37	1.092157
C18	H35	1.088970
C19	H38	1.081652
C19	C20	1.386436
C20	H39	1.082079

Total SCF energy

	Value	Units
Total Energy	-864.54090359	Eh
Nuclear Repulsion	1455.87430596	Eh
Electronic Energy	-2320.41520955	Eh
One Electron Energy	-4062.99896622	Eh
Two Electron Energy	1742.58375667	Eh
Potential Energy	-1725.27502204	Eh
Kinetic Energy	860.73411846	Eh
Virial Ratio	2.00442272
Dispersion correction	-0.016194255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73296	12.52427	-0.20869
y	13.87524	-12.01367	1.86157
z	0.25244	-0.11321	0.13923
μ [Debye]			4.77451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54090359	Eh
Final Single Point Energy	-864.55709784
Nuclear Repulsion	1455.87430596	Eh
Dispersion correction	-0.016194255	Eh

Report data

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