Fenoxycarb_CONF285_water

Title:	Fenoxycarb_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351211
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_CONF285_water
O	-1.881866	0.138932	-0.822114
O	3.297169	-0.472977	0.939483
O	-4.928995	1.634407	1.367580
O	-4.149411	2.277361	-0.649735
N	-4.679226	0.107769	-0.209497
C	-2.689177	-0.959583	-1.207540
C	-4.102055	-0.457067	-1.406562
C	-0.609683	-0.089304	-0.426090
C	2.019723	-0.364370	0.436730
C	0.080487	1.004273	0.094424
C	0.029508	-1.322973	-0.511516
C	1.391776	0.870193	0.514345
C	1.340423	-1.458247	-0.072189
C	4.273624	-1.062035	0.180552
C	-4.540447	1.407770	0.108625
C	4.307167	-0.969294	-1.205910
C	5.278445	-1.730436	0.868229
C	-4.841655	2.973819	1.873192
C	5.355076	-1.561402	-1.897623
C	6.323604	-2.308615	0.163209
C	6.365433	-2.232796	-1.222513
C	-3.442333	3.336597	2.311378
H	-2.329114	-1.405595	-2.140686
H	-2.675234	-1.736536	-0.435216
H	-4.141584	0.276481	-2.210071
H	-4.713288	-1.301048	-1.725912
H	-0.414321	1.965039	0.165313
H	-0.471370	-2.194017	-0.911188
H	1.920759	1.725523	0.914738
H	1.819426	-2.427458	-0.131904
H	-4.906277	-0.534394	0.535429
H	3.533655	-0.441684	-1.748939
H	5.241986	-1.794324	1.948295
H	-5.518418	2.985687	2.726204
H	-5.226132	3.683708	1.139602
H	5.379839	-1.489324	-2.977045
H	7.104007	-2.828071	0.703712
H	7.177717	-2.690812	-1.770440
H	-2.740119	3.363674	1.478859
H	-3.458057	4.329289	2.762666
H	-3.065562	2.639538	3.059628

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	1.351805
O1	C6	1.416700
O2	C14	1.369828
O2	C9	1.377107
O3	C15	1.336900
O3	C18	1.434328
O4	C15	1.218281
N5	C15	1.345535
N5	H31	1.009376
N5	C7	1.443998
C6	C7	1.512731
C6	H23	1.095141
C6	H24	1.095598
C7	H25	1.088707
C7	H26	1.089906
C8	C11	1.392050
C8	C10	1.393980
C9	C12	1.387259
C9	C13	1.384563
C10	H27	1.083020
C10	C12	1.383398
C11	H28	1.081358
C11	C13	1.389174
C12	H29	1.082463
C13	H30	1.082765
C14	C16	1.389965
C14	C17	1.389001
C16	H32	1.082393
C16	C19	1.388226
C17	C20	1.386976
C17	H33	1.082568
C18	C22	1.510535
C18	H34	1.088935
C18	H35	1.090834
C19	H36	1.082109
C19	C21	1.388296
C20	H37	1.082131
C20	C21	1.388425
C21	H38	1.081577
C22	H41	1.089828
C22	H40	1.090571
C22	H39	1.089461

Solvation input


CPCM Dielectric	-0.04317984Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02062650	Eh
Nuclear Repulsion	1684.15442241	Eh
Electronic Energy	-2699.17504891	Eh
One Electron Energy	-4727.28304764	Eh
Two Electron Energy	2028.10799873	Eh
Potential Energy	-2025.65258792	Eh
Kinetic Energy	1010.63196142	Eh
Virial Ratio	2.00434250
Dispersion correction	-0.016803277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33524	6.64040	-0.69484
y	1.94349	-3.92110	-1.97761
z	1.60464	-1.38912	0.21552
μ [Debye]			5.35603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0206265	Eh
Final Single Point Energy	-1015.03742978
CPCM Dielectric	-0.04317984	Eh
Nuclear Repulsion	1684.15442241	Eh
Dispersion correction	-0.016803277	Eh

Report data

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