mepronil_CONF41_octanol

Title:	mepronil_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/218902
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
mepronil_CONF41_octanol
O	-3.858758	0.456143	-0.043796
O	2.485353	-2.523993	-0.297723
N	0.546027	-1.425143	-0.525728
C	-4.469390	-0.803288	0.255654
C	-2.554336	0.539863	-0.361819
C	-0.309703	-0.313661	-0.610080
C	2.473596	-0.283703	0.459297
C	-1.646380	-0.509719	-0.262480
C	3.658215	0.250959	-0.059533
C	-5.775875	-0.478662	0.949958
C	-4.686928	-1.615546	-1.009132
C	1.853377	-1.488379	-0.166712
C	-2.110956	1.793118	-0.789162
C	0.125185	0.922769	-1.068232
C	1.900071	0.245654	1.611182
C	-0.784039	1.969259	-1.132423
C	4.229028	1.333681	0.604525
C	4.300589	-0.286555	-1.305425
C	2.496261	1.309150	2.268802
C	3.663175	1.857300	1.757921
H	-3.836886	-1.361706	0.954060
H	-1.949009	-1.487389	0.089491
H	0.139572	-2.316701	-0.775844
H	-6.286305	-1.399792	1.230038
H	-5.611163	0.098535	1.860493
H	-6.442935	0.087625	0.297559
H	-3.758866	-1.826289	-1.541952
H	-5.358650	-1.095358	-1.694619
H	-5.140218	-2.575466	-0.759305
H	-2.812954	2.614438	-0.856269
H	1.147262	1.076634	-1.382639
H	0.985198	-0.179795	2.005050
H	-0.450379	2.938993	-1.477974
H	5.136006	1.775356	0.209048
H	3.581324	-0.434370	-2.113292
H	5.063560	0.399079	-1.672092
H	4.782945	-1.248238	-1.127200
H	2.048028	1.710274	3.168042
H	4.134286	2.696222	2.254318

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	C4	1.431331
O1	C5	1.345238
O2	C12	1.220268
N3	C6	1.405269
N3	C12	1.357223
N3	H23	1.011256
C4	C11	1.518805
C4	C10	1.514709
C4	H21	1.095291
C5	C13	1.396372
C5	C8	1.391357
C6	C8	1.394980
C6	C14	1.388449
C7	C12	1.492583
C7	C9	1.399418
C7	C15	1.391398
C8	H22	1.082269
C9	C18	1.501270
C9	C17	1.392511
C10	H26	1.091455
C10	H25	1.090578
C10	H24	1.089708
C11	H28	1.091649
C11	H27	1.090692
C11	H29	1.090565
C13	C16	1.381869
C13	H30	1.082530
C14	C16	1.387786
C14	H31	1.080355
C15	C19	1.385255
C15	H32	1.083112
C16	H33	1.082182
C17	C20	1.387332
C17	H34	1.083553
C18	H35	1.091714
C18	H37	1.090535
C18	H36	1.089341
C19	C20	1.386779
C19	H38	1.081871
C20	H39	1.082657

Solvation input


CPCM Dielectric	-0.02750280Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-864.56069453	Eh
Nuclear Repulsion	1490.58142620	Eh
Electronic Energy	-2355.14212073	Eh
One Electron Energy	-4133.05535527	Eh
Two Electron Energy	1777.91323453	Eh
Potential Energy	-1725.26816453	Eh
Kinetic Energy	860.70747000	Eh
Virial Ratio	2.00447681
Dispersion correction	-0.017895816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.69548	12.28062	-1.41486
y	-0.51902	1.13776	0.61874
z	-1.22872	1.33864	0.10993
μ [Debye]			3.93506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56069453	Eh
CPCM Dielectric	-0.0275028	Eh
Nuclear Repulsion	1490.5814262	Eh
Dispersion correction	-0.017895816	Eh

Report data

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