Fenoxycarb_CONF217_octanol

Title:	Fenoxycarb_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351380
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_CONF217_octanol
O	-2.151552	-0.936901	0.204888
O	3.111695	-2.466848	0.668618
O	-4.339317	3.105367	0.864202
O	-4.370876	2.650180	-1.346340
N	-4.272947	0.999274	0.211813
C	-2.730124	-0.495853	-1.010453
C	-4.161710	-0.102397	-0.711911
C	-0.845201	-1.274831	0.233376
C	1.827077	-2.017427	0.497820
C	-0.334238	-1.649900	1.475634
C	-0.004730	-1.278843	-0.876060
C	0.993787	-2.009806	1.608677
C	1.326890	-1.654340	-0.741639
C	4.168579	-1.774620	0.153654
C	-4.323415	2.282345	-0.188692
C	5.290717	-2.522441	-0.184932
C	4.176250	-0.391374	0.014181
C	-4.407992	4.514291	0.621398
C	6.424578	-1.882133	-0.660468
C	5.316480	0.234032	-0.472209
C	6.443287	-0.501838	-0.811519
C	-3.076699	5.107267	0.218250
H	-2.179707	0.359435	-1.417683
H	-2.721164	-1.293948	-1.761377
H	-4.653083	0.153154	-1.649756
H	-4.701448	-0.955233	-0.298060
H	-0.984352	-1.652036	2.341844
H	-0.364335	-1.004872	-1.858605
H	1.381728	-2.297015	2.578059
H	1.962379	-1.665032	-1.618672
H	-4.180040	0.805744	1.196252
H	5.272455	-3.599244	-0.070225
H	3.311051	0.200611	0.284613
H	-4.733869	4.934735	1.572267
H	-5.181058	4.737566	-0.116540
H	7.295552	-2.470125	-0.920552
H	5.320944	1.311200	-0.579233
H	7.327589	-0.004829	-1.188153
H	-2.748738	4.763755	-0.761929
H	-3.170375	6.193269	0.174201
H	-2.300073	4.872409	0.947074

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	1.349652
O1	C6	1.416447
O2	C14	1.364321
O2	C9	1.371639
O3	C15	1.336489
O3	C18	1.431341
O4	C15	1.215609
N5	C15	1.345073
N5	H31	1.007574
N5	C7	1.441984
C6	H23	1.095588
C6	H24	1.095866
C6	C7	1.514389
C7	H26	1.090834
C7	H25	1.089177
C8	C10	1.394620
C8	C11	1.391853
C9	C13	1.385019
C9	C12	1.388681
C10	C12	1.382347
C10	H27	1.083039
C11	C13	1.390064
C11	H28	1.081559
C12	H29	1.082908
C13	H30	1.083119
C14	C16	1.390349
C14	C17	1.390281
C16	C19	1.386279
C16	H32	1.083049
C17	C20	1.388464
C17	H33	1.082658
C18	C22	1.512114
C18	H34	1.089551
C18	H35	1.091804
C19	H36	1.082577
C19	C21	1.388661
C20	H37	1.082481
C20	C21	1.387923
C21	H38	1.082063
C22	H41	1.090638
C22	H40	1.090924
C22	H39	1.089178

Solvation input


CPCM Dielectric	-0.02922186Eh
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	-1015.02842646	Eh
Nuclear Repulsion	1650.04973204	Eh
Electronic Energy	-2665.07815850	Eh
One Electron Energy	-4658.21151605	Eh
Two Electron Energy	1993.13335755	Eh
Potential Energy	-2025.65972013	Eh
Kinetic Energy	1010.63129366	Eh
Virial Ratio	2.00435088
Dispersion correction	-0.015856496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.00324	5.80681	-0.19643
y	12.59931	-12.44332	0.15600
z	-2.70923	3.02267	0.31343
μ [Debye]			1.02039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02842646	Eh
Final Single Point Energy	-1015.04428296
CPCM Dielectric	-0.02922186	Eh
Nuclear Repulsion	1650.04973204	Eh
Dispersion correction	-0.015856496	Eh

Report data

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