Fenoxycarb_CONF137_octanol

Title:	Fenoxycarb_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351403
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_CONF137_octanol
O	-2.716886	-2.022286	0.511171
O	2.456351	-1.203835	-1.199944
O	-1.760930	2.510260	0.109989
O	-3.657985	1.892691	-0.945099
N	-3.015670	0.925753	1.003704
C	-3.846803	-1.259083	0.122200
C	-4.066800	-0.062916	1.031536
C	-1.476309	-1.745442	0.049978
C	1.172558	-1.373369	-0.744362
C	-0.435092	-2.407857	0.702458
C	-1.173824	-0.904376	-1.016377
C	0.877587	-2.233084	0.306737
C	0.148890	-0.713566	-1.398973
C	3.450243	-0.900077	-0.315618
C	-2.873066	1.784554	-0.021374
C	4.725439	-1.352684	-0.630460
C	3.235423	-0.139764	0.827997
C	-1.470250	3.485623	-0.898026
C	5.788484	-1.042631	0.203853
C	4.308323	0.154638	1.657606
C	5.586323	-0.293652	1.354765
C	-2.266323	4.758414	-0.728760
H	-3.803987	-0.963914	-0.928202
H	-4.703636	-1.927108	0.225064
H	-5.020089	0.397641	0.764920
H	-4.164790	-0.404900	2.062147
H	-0.662359	-3.074724	1.525015
H	-1.939901	-0.380694	-1.570708
H	1.664704	-2.769146	0.822634
H	0.373410	-0.047873	-2.223087
H	-2.259827	0.837291	1.665954
H	4.881096	-1.942468	-1.524867
H	2.247569	0.227259	1.075520
H	-1.612779	3.057674	-1.891698
H	-0.406594	3.687496	-0.777992
H	6.779694	-1.398492	-0.045746
H	4.137998	0.745247	2.548363
H	6.416400	-0.060851	2.008260
H	-1.923157	5.491673	-1.460175
H	-3.332785	4.607109	-0.889345
H	-2.121592	5.189599	0.262351

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	1.352173
O1	C6	1.417917
O2	C14	1.364596
O2	C9	1.372742
O3	C15	1.334448
O3	C18	1.432453
O4	C15	1.216988
N5	C15	1.344864
N5	C7	1.443300
N5	H31	1.008811
C6	H23	1.091926
C6	H24	1.091330
C6	C7	1.518587
C7	H25	1.091768
C7	H26	1.090282
C8	C11	1.391403
C8	C10	1.395943
C9	C12	1.389578
C9	C13	1.382661
C10	C12	1.382124
C10	H27	1.083034
C11	C13	1.390094
C11	H28	1.080925
C12	H29	1.083081
C13	H30	1.082922
C14	C17	1.389992
C14	C16	1.389282
C16	C19	1.386462
C16	H32	1.082607
C17	H33	1.082511
C17	C20	1.387818
C18	H34	1.091256
C18	C22	1.510755
C18	H35	1.089277
C19	H36	1.082328
C19	C21	1.387961
C20	C21	1.387790
C20	H37	1.082256
C21	H38	1.081795
C22	H40	1.089046
C22	H41	1.090490
C22	H39	1.091054

Solvation input


CPCM Dielectric	-0.02893986Eh
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	-1015.02483702	Eh
Nuclear Repulsion	1752.67999142	Eh
Electronic Energy	-2767.70482845	Eh
One Electron Energy	-4863.46423288	Eh
Two Electron Energy	2095.75940443	Eh
Potential Energy	-2025.67154932	Eh
Kinetic Energy	1010.64671230	Eh
Virial Ratio	2.00433200
Dispersion correction	-0.018878896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31790	5.43656	0.11866
y	11.06160	-10.73954	0.32206
z	1.68482	-0.47646	1.20836
μ [Debye]			3.19290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02483702	Eh
Final Single Point Energy	-1015.04371592
CPCM Dielectric	-0.02893986	Eh
Nuclear Repulsion	1752.67999142	Eh
Dispersion correction	-0.018878896	Eh

Report data

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