mepronil_CONF9_octanol

Title:	mepronil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422246
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_octanol
O	-2.963044	0.581468	0.295651
O	3.066551	-2.038916	0.936820
N	0.993686	-2.251519	0.126307
C	-2.317039	1.696928	0.919498
C	-2.257914	-0.480688	-0.136757
C	-0.311457	-1.896549	-0.244746
C	2.015591	-0.018839	0.346672
C	-0.944858	-0.753748	0.240136
C	1.956552	0.593351	-0.909483
C	-1.529779	2.498612	-0.100223
C	-3.419582	2.512600	1.561167
C	2.061289	-1.503327	0.496641
C	-2.941942	-1.361420	-0.975881
C	-0.992567	-2.774627	-1.082322
C	2.167829	0.741841	1.502702
C	-2.306722	-2.502197	-1.429246
C	2.045689	1.983088	-0.958537
C	1.812314	-0.192242	-2.179406
C	2.223442	2.123909	1.432637
C	2.169043	2.744516	0.193497
H	-1.648383	1.342822	1.711625
H	-0.423501	-0.105542	0.927639
H	1.174528	-3.247021	0.142743
H	-0.749627	1.909067	-0.582096
H	-2.189527	2.893261	-0.875649
H	-1.038901	3.342063	0.386117
H	-2.990998	3.371637	2.077404
H	-3.973572	1.927504	2.296287
H	-4.123741	2.887165	0.815789
H	-3.965864	-1.148710	-1.255941
H	-0.500023	-3.662749	-1.457839
H	2.228996	0.249425	2.465480
H	-2.839488	-3.187899	-2.075302
H	2.019818	2.477925	-1.922086
H	2.083473	0.416358	-3.041291
H	2.444900	-1.080465	-2.197321
H	0.782276	-0.522409	-2.332264
H	2.324938	2.708666	2.337438
H	2.228932	3.822867	0.121191

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	1.346239
O1	C4	1.432047
O2	C12	1.221133
N3	C12	1.355254
N3	H23	1.011928
N3	C6	1.402527
C4	H21	1.095426
C4	C11	1.514154
C4	C10	1.517335
C5	C8	1.393099
C5	C13	1.395605
C6	C14	1.391569
C6	C8	1.393665
C7	C12	1.492744
C7	C15	1.392198
C7	C9	1.398638
C8	H22	1.079187
C9	C17	1.393456
C9	C18	1.500222
C10	H26	1.090366
C10	H25	1.091925
C10	H24	1.090139
C11	H29	1.091663
C11	H27	1.090014
C11	H28	1.090708
C13	C16	1.382178
C13	H30	1.082634
C14	C16	1.386210
C14	H31	1.082762
C15	H32	1.083123
C15	C19	1.384960
C16	H33	1.082319
C17	H34	1.083494
C17	C20	1.386424
C18	H36	1.090608
C18	H37	1.092407
C18	H35	1.089388
C19	H38	1.082085
C19	C20	1.386932
C20	H39	1.082430

Solvation input


CPCM Dielectric	-0.02644714Eh
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	-864.55935306	Eh
Nuclear Repulsion	1563.23059228	Eh
Electronic Energy	-2427.78994534	Eh
One Electron Energy	-4278.02084931	Eh
Two Electron Energy	1850.23090398	Eh
Potential Energy	-1725.27224321	Eh
Kinetic Energy	860.71289015	Eh
Virial Ratio	2.00446893
Dispersion correction	-0.021320413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.54943	7.36139	-1.18804
y	13.42859	-12.36394	1.06465
z	-2.49350	1.93221	-0.56130
μ [Debye]			4.29854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55935306	Eh
Final Single Point Energy	-864.58067347
CPCM Dielectric	-0.02644714	Eh
Nuclear Repulsion	1563.23059228	Eh
Dispersion correction	-0.021320413	Eh

Report data

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