Fenoxycarb_CONF248_octanol

Title:	Fenoxycarb_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351356
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_CONF248_octanol
O	-1.832095	-0.574380	-0.128530
O	3.494095	-1.265840	1.064883
O	-4.862446	2.714883	1.030121
O	-4.435963	2.901247	-1.173771
N	-4.314217	0.899531	-0.103993
C	-2.282169	0.124086	-1.276089
C	-3.794263	0.153640	-1.223557
C	-0.506407	-0.708892	0.084190
C	2.185359	-1.098937	0.688824
C	-0.132438	-1.457298	1.199995
C	0.482427	-0.156950	-0.725310
C	1.203494	-1.658773	1.494977
C	1.823722	-0.345085	-0.415542
C	4.432829	-1.631281	0.144375
C	-4.520884	2.228139	-0.164708
C	5.729549	-1.184672	0.368579
C	4.148321	-2.448141	-0.944370
C	-5.185832	4.108166	1.107909
C	6.742341	-1.554503	-0.503270
C	5.171121	-2.800979	-1.813548
C	6.469141	-2.356665	-1.602949
C	-5.468320	4.431830	2.552956
H	-1.886993	1.145686	-1.295724
H	-1.956402	-0.382113	-2.191886
H	-4.165142	0.584102	-2.152628
H	-4.184449	-0.863774	-1.172172
H	-0.896605	-1.890371	1.833624
H	0.235746	0.431290	-1.598659
H	1.483140	-2.247066	2.360091
H	2.577678	0.106042	-1.048750
H	-4.322535	0.453578	0.800274
H	5.940373	-0.553055	1.222592
H	3.144222	-2.812816	-1.119933
H	-6.058721	4.322039	0.487139
H	-4.353525	4.709110	0.736181
H	7.750149	-1.202326	-0.324312
H	4.945604	-3.435099	-2.661334
H	7.260044	-2.635850	-2.286380
H	-5.729204	5.486859	2.638262
H	-6.305031	3.851273	2.942283
H	-4.597488	4.253029	3.184067

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	1.349367
O1	C6	1.416797
O2	C9	1.371884
O2	C14	1.364589
O3	C15	1.334616
O3	C18	1.432434
O4	C15	1.215933
N5	C15	1.345956
N5	H31	1.008287
N5	C7	1.442265
C6	H23	1.095544
C6	H24	1.095922
C6	C7	1.513295
C7	H26	1.090879
C7	H25	1.089046
C8	C10	1.394627
C8	C11	1.392021
C9	C13	1.385171
C9	C12	1.388293
C10	C12	1.382867
C10	H27	1.083046
C11	C13	1.389397
C11	H28	1.081488
C12	H29	1.082919
C13	H30	1.083013
C14	C17	1.390529
C14	C16	1.389680
C16	H32	1.082924
C16	C19	1.386594
C17	C20	1.387835
C17	H33	1.082601
C18	C22	1.507554
C18	H34	1.092260
C18	H35	1.091811
C19	C21	1.388307
C19	H36	1.082466
C20	C21	1.388028
C20	H37	1.082454
C21	H38	1.081919
C22	H41	1.090238
C22	H39	1.090149
C22	H40	1.090279

Solvation input


CPCM Dielectric	-0.02970821Eh
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	-1015.02934973	Eh
Nuclear Repulsion	1634.57214870	Eh
Electronic Energy	-2649.60149843	Eh
One Electron Energy	-4627.19397861	Eh
Two Electron Energy	1977.59248017	Eh
Potential Energy	-2025.67204811	Eh
Kinetic Energy	1010.64269838	Eh
Virial Ratio	2.00434046
Dispersion correction	-0.015531160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82637	10.50597	-0.32040
y	8.44534	-8.90840	-0.46306
z	0.38722	-0.35357	0.03365
μ [Debye]			1.43383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02934973	Eh
Final Single Point Energy	-1015.04488089
CPCM Dielectric	-0.02970821	Eh
Nuclear Repulsion	1634.5721487	Eh
Dispersion correction	-0.015531160	Eh

Report data

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