Fenoxycarb_CONF319_octanol

Title:	Fenoxycarb_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351330
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_CONF319_octanol
O	-2.078502	-0.461892	-0.362063
O	2.998634	-2.581001	-0.479928
O	-3.623485	3.160522	0.976774
O	-3.778783	2.248532	-1.080629
N	-4.230958	1.048903	0.800966
C	-3.142855	-1.109280	0.306726
C	-4.376757	-0.241925	0.177207
C	-0.852769	-1.025495	-0.340773
C	1.745464	-2.025074	-0.413363
C	0.152445	-0.338697	-1.024363
C	-0.543919	-2.220383	0.300036
C	1.439955	-0.836304	-1.068636
C	0.758253	-2.709198	0.268950
C	4.090435	-1.827833	-0.159272
C	-3.865902	2.155957	0.127673
C	5.284976	-2.166726	-0.783643
C	4.051176	-0.796941	0.772799
C	-3.363897	4.457743	0.430682
C	6.441551	-1.466437	-0.476798
C	5.216016	-0.099602	1.062459
C	6.413752	-0.425984	0.442092
C	-4.636151	5.183904	0.059689
H	-3.345344	-2.092117	-0.134423
H	-2.901856	-1.261325	1.365629
H	-4.641823	-0.108505	-0.871237
H	-5.207626	-0.771349	0.647158
H	-0.086593	0.587617	-1.532345
H	-1.292911	-2.788488	0.834471
H	2.201847	-0.296178	-1.616992
H	0.993181	-3.637083	0.775604
H	-4.203906	1.079229	1.809246
H	5.304511	-2.974388	-1.504776
H	3.128737	-0.533269	1.274355
H	-2.684107	4.387327	-0.419579
H	-2.840978	4.989732	1.224649
H	7.368673	-1.733681	-0.967468
H	5.181552	0.704924	1.785924
H	7.316507	0.123933	0.672615
H	-5.308457	5.267695	0.914094
H	-4.390948	6.194763	-0.269134
H	-5.168852	4.692286	-0.753994

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	1.349268
O1	C6	1.413944
O2	C9	1.372560
O2	C14	1.364592
O3	C15	1.337494
O3	C18	1.431218
O4	C15	1.214971
N5	C15	1.346164
N5	H31	1.009099
N5	C7	1.441031
C6	H23	1.096167
C6	C7	1.513801
C6	H24	1.096574
C7	H26	1.091553
C7	H25	1.089631
C8	C11	1.390605
C8	C10	1.396224
C9	C12	1.391364
C9	C13	1.381362
C10	C12	1.381034
C10	H27	1.083163
C11	C13	1.391243
C11	H28	1.081366
C12	H29	1.083010
C13	H30	1.082987
C14	C16	1.389826
C14	C17	1.390337
C16	H32	1.082928
C16	C19	1.386443
C17	H33	1.082578
C17	C20	1.388178
C18	C22	1.511151
C18	H35	1.089422
C18	H34	1.090879
C19	H36	1.082466
C19	C21	1.388407
C20	H37	1.082521
C20	C21	1.387787
C21	H38	1.081904
C22	H39	1.090424
C22	H40	1.090910
C22	H41	1.089742

Solvation input


CPCM Dielectric	-0.03488595Eh
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	-1015.02796186	Eh
Nuclear Repulsion	1666.13827357	Eh
Electronic Energy	-2681.16623543	Eh
One Electron Energy	-4691.02614474	Eh
Two Electron Energy	2009.85990931	Eh
Potential Energy	-2025.67239435	Eh
Kinetic Energy	1010.64443249	Eh
Virial Ratio	2.00433736
Dispersion correction	-0.016077615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.29709	9.54209	-0.75500
y	11.22913	-11.32694	-0.09781
z	3.29024	-1.47917	1.81107
μ [Debye]			4.99357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02796186	Eh
Final Single Point Energy	-1015.04403947
CPCM Dielectric	-0.03488595	Eh
Nuclear Repulsion	1666.13827357	Eh
Dispersion correction	-0.016077615	Eh

Report data

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