mepronil_CONF80_octanol

Title:	mepronil_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422247
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_CONF80_octanol
O	-4.118244	0.130480	-0.710843
O	2.021111	-2.165403	0.208680
N	0.595999	-0.402225	-0.047428
C	-4.025026	1.551004	-0.866416
C	-3.035314	-0.619457	-0.443134
C	-0.667799	-1.001142	-0.105606
C	2.934839	0.026804	0.133892
C	-1.735205	-0.135716	-0.371192
C	3.213187	0.754684	1.294672
C	-5.274445	1.969869	-1.612987
C	-3.911384	2.238667	0.481987
C	1.814911	-0.969678	0.107256
C	-3.271790	-1.982595	-0.244743
C	-0.899651	-2.358620	0.089956
C	3.721905	0.167300	-1.003278
C	-2.208476	-2.822678	0.015175
C	4.291143	1.636307	1.267936
C	2.385398	0.600995	2.537304
C	4.784717	1.057588	-1.011975
C	5.066736	1.794348	0.128753
H	-3.153861	1.795107	-1.484822
H	-1.521143	0.914692	-0.522294
H	0.598132	0.600100	-0.169506
H	-5.263713	3.046649	-1.782468
H	-5.338610	1.482180	-2.586219
H	-6.175625	1.729311	-1.046115
H	-3.834012	3.317447	0.340688
H	-3.032672	1.922654	1.044922
H	-4.793074	2.043069	1.094745
H	-4.282084	-2.367009	-0.300405
H	-0.099869	-3.048937	0.297596
H	3.498139	-0.412978	-1.890031
H	-2.396120	-3.877787	0.167492
H	4.529486	2.206384	2.157827
H	2.192866	-0.446115	2.775208
H	2.889665	1.041959	3.396308
H	1.416362	1.095361	2.443953
H	5.389451	1.170220	-1.902062
H	5.896284	2.489628	0.136425

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	1.344177
O1	C4	1.432055
O2	C12	1.217606
N3	C6	1.399740
N3	C12	1.353394
N3	H23	1.009734
C4	C11	1.517889
C4	H21	1.095874
C4	C10	1.514551
C5	C8	1.389052
C5	C13	1.397650
C6	C14	1.390952
C6	C8	1.399591
C7	C12	1.499308
C7	C15	1.390096
C7	C9	1.398105
C8	H22	1.082595
C9	C18	1.500996
C9	C17	1.392826
C10	H25	1.090476
C10	H24	1.090089
C10	H26	1.091484
C11	H27	1.090742
C11	H29	1.091379
C11	H28	1.090365
C13	H30	1.082389
C13	C16	1.379831
C14	C16	1.390671
C14	H31	1.076709
C15	H32	1.083109
C15	C19	1.386455
C16	H33	1.082435
C17	H34	1.083375
C17	C20	1.387177
C18	H37	1.091853
C18	H36	1.089322
C18	H35	1.090920
C19	H38	1.081963
C19	C20	1.386943
C20	H39	1.082415

Solvation input


CPCM Dielectric	-0.02904395Eh
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	-864.56402187	Eh
Nuclear Repulsion	1453.29819140	Eh
Electronic Energy	-2317.86221327	Eh
One Electron Energy	-4058.35440079	Eh
Two Electron Energy	1740.49218753	Eh
Potential Energy	-1725.27183595	Eh
Kinetic Energy	860.70781408	Eh
Virial Ratio	2.00448028
Dispersion correction	-0.016264415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63811	12.21188	-0.42623
y	13.79107	-10.96727	2.82379
z	2.14432	-2.22458	-0.08027
μ [Debye]			7.26169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56402187	Eh
Final Single Point Energy	-864.58028629
CPCM Dielectric	-0.02904395	Eh
Nuclear Repulsion	1453.2981914	Eh
Dispersion correction	-0.016264415	Eh

Report data

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