Fenoxycarb_CONF113_octanol

Title:	Fenoxycarb_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351409
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_CONF113_octanol
O	-2.418529	-2.067802	-0.549872
O	2.530276	0.256735	0.128148
O	-2.436679	2.467476	0.116777
O	-3.963425	1.412958	1.404334
N	-3.494266	0.707937	-0.699592
C	-3.603081	-1.646508	0.106675
C	-4.277450	-0.502264	-0.631308
C	-1.230452	-1.460499	-0.318357
C	1.317474	-0.365390	-0.026724
C	-0.262320	-1.633589	-1.307899
C	-0.906258	-0.732914	0.822543
C	1.001174	-1.088292	-1.170039
C	0.366482	-0.194377	0.963952
C	3.689547	-0.430127	-0.087348
C	-3.346935	1.521042	0.361578
C	3.822597	-1.792347	0.157858
C	4.777987	0.315523	-0.525275
C	-2.210487	3.462528	1.121349
C	5.053878	-2.400900	-0.045759
C	6.002968	-0.305158	-0.715387
C	6.147751	-1.666376	-0.482161
C	-3.199636	4.600864	1.026710
H	-4.272749	-2.507900	0.096416
H	-3.429213	-1.396604	1.155068
H	-4.494472	-0.808287	-1.654576
H	-5.238408	-0.302338	-0.153983
H	-0.510610	-2.194292	-2.200679
H	-1.617731	-0.572408	1.621089
H	1.729528	-1.223005	-1.960362
H	0.610980	0.369677	1.855504
H	-2.882530	0.836967	-1.490386
H	2.983808	-2.379850	0.509362
H	4.661127	1.375985	-0.711735
H	-1.198590	3.819969	0.932815
H	-2.220187	3.012322	2.115223
H	5.155655	-3.461428	0.146486
H	6.846983	0.280986	-1.055961
H	7.103837	-2.148907	-0.636944
H	-3.188064	5.056774	0.035928
H	-4.217621	4.280453	1.249544
H	-2.929261	5.372272	1.749109

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	1.354232
O1	C6	1.418346
O2	C14	1.364598
O2	C9	1.371829
O3	C18	1.431941
O3	C15	1.335751
O4	C15	1.216175
N5	H31	1.008080
N5	C7	1.443131
N5	C15	1.344964
C6	H24	1.091700
C6	H23	1.091126
C6	C7	1.519436
C7	H26	1.091444
C7	H25	1.089874
C8	C11	1.391450
C8	C10	1.395146
C9	C13	1.383861
C9	C12	1.389173
C10	C12	1.383030
C10	H27	1.083094
C11	C13	1.389203
C11	H28	1.081495
C12	H29	1.083170
C13	H30	1.082959
C14	C17	1.390135
C14	C16	1.390493
C16	C19	1.388470
C16	H32	1.082720
C17	C20	1.386350
C17	H33	1.083053
C18	H34	1.089608
C18	H35	1.091130
C18	C22	1.511020
C19	C21	1.387995
C19	H36	1.082606
C20	H37	1.082551
C20	C21	1.388622
C21	H38	1.082079
C22	H39	1.090705
C22	H41	1.090886
C22	H40	1.090235

Solvation input


CPCM Dielectric	-0.02904223Eh
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	-1015.02495158	Eh
Nuclear Repulsion	1739.54777242	Eh
Electronic Energy	-2754.57272400	Eh
One Electron Energy	-4837.40177144	Eh
Two Electron Energy	2082.82904744	Eh
Potential Energy	-2025.65900773	Eh
Kinetic Energy	1010.63405615	Eh
Virial Ratio	2.00434469
Dispersion correction	-0.018804005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84847	6.85842	0.00995
y	7.06864	-7.16224	-0.09359
z	1.49147	-2.36160	-0.87013
μ [Debye]			2.22461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02495158	Eh
Final Single Point Energy	-1015.04375559
CPCM Dielectric	-0.02904223	Eh
Nuclear Repulsion	1739.54777242	Eh
Dispersion correction	-0.018804005	Eh

Report data

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