Fenoxycarb_CONF154_octanol

Title:	Fenoxycarb_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351400
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF154_octanol
O	-2.068628	-0.890299	0.791408
O	2.992867	-2.732270	-0.345685
O	-3.643754	3.464878	0.705042
O	-5.063470	2.019356	-0.291099
N	-2.816490	1.716499	-0.362998
C	-3.079003	-0.740222	-0.190402
C	-2.857186	0.468371	-1.083543
C	-0.842603	-1.331850	0.434104
C	1.745468	-2.225431	-0.079147
C	0.137318	-1.280690	1.427467
C	-0.511491	-1.841893	-0.817285
C	1.420213	-1.728286	1.177694
C	0.784044	-2.277839	-1.069949
C	4.092129	-1.938073	-0.206158
C	-3.934440	2.371593	-0.006222
C	5.302602	-2.591306	-0.002894
C	4.047990	-0.551647	-0.297918
C	-4.721138	4.332403	1.070711
C	6.469756	-1.852732	0.109807
C	5.225783	0.174071	-0.175869
C	6.439030	-0.466374	0.029471
C	-5.128942	5.246829	-0.060507
H	-3.188868	-1.642501	-0.800288
H	-4.006690	-0.621110	0.369565
H	-1.924919	0.379991	-1.641119
H	-3.656726	0.493906	-1.825257
H	-0.116665	-0.892124	2.405979
H	-1.236683	-1.910253	-1.616425
H	2.163678	-1.690052	1.964601
H	1.034793	-2.668879	-2.048082
H	-1.927747	2.056846	-0.031645
H	5.325090	-3.672018	0.064018
H	3.113354	-0.032675	-0.468341
H	-4.333466	4.913501	1.906732
H	-5.570508	3.754976	1.438799
H	7.408640	-2.367585	0.268962
H	5.187312	1.253517	-0.247899
H	7.351400	0.107438	0.123538
H	-5.545154	4.697845	-0.904821
H	-5.896125	5.936664	0.293719
H	-4.287118	5.842315	-0.415044

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	C8	1.351211
O1	C6	1.416803
O2	C9	1.372564
O2	C14	1.363302
O3	C18	1.430758
O3	C15	1.336288
O4	C15	1.216526
N5	H31	1.007718
N5	C7	1.441758
N5	C15	1.343968
C6	H24	1.090116
C6	C7	1.519079
C6	H23	1.094595
C7	H25	1.089873
C7	H26	1.090897
C8	C10	1.396292
C8	C11	1.391314
C9	C12	1.390177
C9	C13	1.381583
C10	C12	1.381502
C10	H27	1.083040
C11	C13	1.390072
C11	H28	1.081296
C12	H29	1.083247
C13	H30	1.082835
C14	C16	1.390422
C14	C17	1.390160
C16	C19	1.385800
C16	H32	1.083015
C17	H33	1.082553
C17	C20	1.388798
C18	H34	1.089447
C18	H35	1.091027
C18	C22	1.510673
C19	H36	1.082547
C19	C21	1.389024
C20	C21	1.387192
C20	H37	1.082530
C21	H38	1.081909
C22	H40	1.090834
C22	H41	1.090398
C22	H39	1.089716

Solvation input


CPCM Dielectric	-0.03054018Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1015.02637897	Eh
Nuclear Repulsion	1660.65193091	Eh
Electronic Energy	-2675.67830988	Eh
One Electron Energy	-4679.12627636	Eh
Two Electron Energy	2003.44796648	Eh
Potential Energy	-2025.67962001	Eh
Kinetic Energy	1010.65324104	Eh
Virial Ratio	2.00432704
Dispersion correction	-0.016575734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67614	10.31999	0.64385
y	13.52975	-12.66870	0.86105
z	-1.71041	1.48269	-0.22773
μ [Debye]			2.79344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02637897	Eh
Final Single Point Energy	-1015.0429547
CPCM Dielectric	-0.03054018	Eh
Nuclear Repulsion	1660.65193091	Eh
Dispersion correction	-0.016575734	Eh

Report data

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