Fenoxycarb_CONF335_octanol

Title:	Fenoxycarb_CONF335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351325
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_CONF335_octanol
O	-1.455224	-0.679016	-0.154422
O	3.973654	-0.426592	-1.007373
O	-5.695780	2.811835	1.107232
O	-4.822415	2.124098	-0.852280
N	-4.466493	0.975262	1.073310
C	-2.173302	0.390184	0.431623
C	-3.628676	-0.044151	0.494261
C	-0.121509	-0.562548	-0.320044
C	2.627939	-0.513456	-0.750909
C	0.514855	-1.629083	-0.957911
C	0.632063	0.529529	0.094964
C	1.878308	-1.605072	-1.177028
C	2.007321	0.543963	-0.114756
C	4.803313	-1.427548	-0.593781
C	-4.979392	1.983467	0.345148
C	4.554396	-2.193320	0.539449
C	5.957789	-1.629717	-1.340704
C	-6.331096	3.918196	0.454826
C	5.467195	-3.170652	0.911607
C	6.862821	-2.605432	-0.952036
C	6.619894	-3.386974	0.169971
C	-7.056138	4.717735	1.506540
H	-1.804093	0.605666	1.440626
H	-2.071997	1.301172	-0.168521
H	-3.989739	-0.295289	-0.503979
H	-3.720376	-0.942493	1.105487
H	-0.070031	-2.477930	-1.290320
H	0.177563	1.378076	0.587891
H	2.352440	-2.435914	-1.685062
H	2.589496	1.395735	0.214311
H	-4.617841	0.967411	2.070251
H	3.664196	-2.034265	1.134697
H	6.142357	-1.024963	-2.219975
H	-7.031118	3.553338	-0.300029
H	-5.583987	4.534939	-0.049321
H	5.269699	-3.767007	1.793273
H	7.758848	-2.760637	-1.539250
H	7.325088	-4.152152	0.466571
H	-6.371691	5.116415	2.255769
H	-7.554640	5.562409	1.029724
H	-7.819823	4.125354	2.011500

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	1.348996
O1	C6	1.415017
O2	C14	1.364297
O2	C9	1.372686
O3	C15	1.334233
O3	C18	1.432932
O4	C15	1.215834
N5	C15	1.345274
N5	C7	1.440985
N5	H31	1.008394
C6	C7	1.520093
C6	H24	1.095598
C6	H23	1.095826
C7	H26	1.090424
C7	H25	1.090834
C8	C10	1.396184
C8	C11	1.390228
C9	C12	1.391097
C9	C13	1.381301
C10	H27	1.083111
C10	C12	1.381156
C11	C13	1.391232
C11	H28	1.081471
C12	H29	1.083143
C13	H30	1.082926
C14	C17	1.389813
C14	C16	1.390171
C16	H32	1.082624
C16	C19	1.388122
C17	C20	1.386422
C17	H33	1.083010
C18	H35	1.092112
C18	H34	1.092226
C18	C22	1.507001
C19	H36	1.082580
C19	C21	1.387636
C20	C21	1.388784
C20	H37	1.082485
C21	H38	1.082020
C22	H40	1.090565
C22	H39	1.090302
C22	H41	1.090465

Solvation input


CPCM Dielectric	-0.03161117Eh
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	-1015.02832083	Eh
Nuclear Repulsion	1608.26080160	Eh
Electronic Energy	-2623.28912243	Eh
One Electron Energy	-4574.63910172	Eh
Two Electron Energy	1951.34997930	Eh
Potential Energy	-2025.66791085	Eh
Kinetic Energy	1010.63959002	Eh
Virial Ratio	2.00434253
Dispersion correction	-0.015305089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.89322	14.16085	-0.73237
y	7.97712	-7.94743	0.02969
z	6.43953	-4.52512	1.91441
μ [Debye]			5.21051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02832083	Eh
Final Single Point Energy	-1015.04362592
CPCM Dielectric	-0.03161117	Eh
Nuclear Repulsion	1608.2608016	Eh
Dispersion correction	-0.015305089	Eh

Report data

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