Fenoxycarb_CONF21_octanol

Title:	Fenoxycarb_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351384
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_CONF21_octanol
O	-3.094275	-2.014019	-0.446500
O	2.143087	-1.471866	1.180817
O	-0.924467	1.870699	-0.350676
O	-2.943928	1.944870	0.654304
N	-2.620904	0.783793	-1.265770
C	-4.052556	-0.984883	-0.243669
C	-3.911601	0.133841	-1.263940
C	-1.821411	-1.830897	-0.008973
C	0.840997	-1.577988	0.757523
C	-0.801683	-2.320988	-0.822167
C	-1.495942	-1.235296	1.205753
C	0.523198	-2.206213	-0.438951
C	-0.165145	-1.096313	1.576279
C	3.037002	-0.759618	0.437564
C	-2.219190	1.562403	-0.243974
C	2.664365	0.204420	-0.492541
C	4.381852	-1.020662	0.678666
C	-0.346619	2.702348	0.663392
C	3.651088	0.897405	-1.182357
C	5.353069	-0.316280	-0.014400
C	4.995180	0.643704	-0.952547
C	-0.641660	4.169199	0.449996
H	-5.028714	-1.453872	-0.374439
H	-4.022924	-0.595270	0.775609
H	-4.072451	-0.261068	-2.267018
H	-4.702858	0.864207	-1.082888
H	-1.050641	-2.796630	-1.762781
H	-2.260222	-0.866663	1.876487
H	1.303753	-2.596216	-1.080541
H	0.082835	-0.618691	2.516002
H	-1.917128	0.430011	-1.895884
H	1.622290	0.424822	-0.685791
H	4.660694	-1.772326	1.406664
H	0.724354	2.516764	0.588288
H	-0.667510	2.372185	1.652879
H	3.356957	1.646369	-1.906486
H	6.397469	-0.526394	0.177879
H	5.755951	1.187581	-1.496648
H	-0.099415	4.753074	1.195388
H	-0.311326	4.501677	-0.534653
H	-1.700833	4.400134	0.557434

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	C6	1.420762
O1	C8	1.358362
O2	C9	1.373273
O2	C14	1.363380
O3	C18	1.433137
O3	C15	1.335193
O4	C15	1.215907
N5	C7	1.445109
N5	C15	1.345985
N5	H31	1.008715
C6	C7	1.520646
C6	H24	1.091606
C6	H23	1.090842
C7	H26	1.091926
C7	H25	1.089950
C8	C11	1.391485
C8	C10	1.393312
C9	C13	1.383725
C9	C12	1.388241
C10	H27	1.083037
C10	C12	1.383957
C11	H28	1.081618
C11	C13	1.388390
C12	H29	1.083054
C13	H30	1.082911
C14	C17	1.391005
C14	C16	1.390440
C16	H32	1.082517
C16	C19	1.389135
C17	C20	1.385553
C17	H33	1.082928
C18	H34	1.089525
C18	H35	1.091358
C18	C22	1.511370
C19	C21	1.386997
C19	H36	1.082508
C20	C21	1.389163
C20	H37	1.082539
C21	H38	1.081952
C22	H41	1.089367
C22	H39	1.091123
C22	H40	1.090503

Solvation input


CPCM Dielectric	-0.02868680Eh
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	-1015.02406683	Eh
Nuclear Repulsion	1823.77264580	Eh
Electronic Energy	-2838.79671264	Eh
One Electron Energy	-5005.61640625	Eh
Two Electron Energy	2166.81969361	Eh
Potential Energy	-2025.66542846	Eh
Kinetic Energy	1010.64136162	Eh
Virial Ratio	2.00433656
Dispersion correction	-0.021700162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14764	2.26257	0.11492
y	11.40620	-11.12093	0.28527
z	-2.05599	0.91722	-1.13878
μ [Debye]			2.99825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02406683	Eh
Final Single Point Energy	-1015.045767
CPCM Dielectric	-0.0286868	Eh
Nuclear Repulsion	1823.7726458	Eh
Dispersion correction	-0.021700162	Eh

Report data

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