Fenoxycarb_CONF291_water

Title:	Fenoxycarb_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351207
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_CONF291_water
O	-1.323404	-0.163951	-0.794805
O	3.695017	-1.537064	1.018709
O	-5.465939	3.293063	0.712698
O	-5.279959	1.051681	0.928167
N	-4.103088	2.199104	-0.640288
C	-2.019247	0.956874	-0.278954
C	-3.302826	1.084353	-1.083712
C	-0.090510	-0.446710	-0.313009
C	2.459440	-1.176172	0.530595
C	0.546892	0.274875	0.689619
C	0.556720	-1.544675	-0.881882
C	1.825282	-0.088168	1.100106
C	1.818825	-1.914021	-0.459175
C	4.716259	-1.809200	0.147485
C	-4.971100	2.096756	0.382700
C	4.840921	-1.188977	-1.090297
C	5.673942	-2.718457	0.579335
C	-6.516667	3.343277	1.687650
C	5.928136	-1.497710	-1.896671
C	6.759213	-3.009104	-0.233468
C	6.889447	-2.406872	-1.477926
C	-7.864070	3.005695	1.090400
H	-2.245677	0.819757	0.784140
H	-1.423493	1.869741	-0.384559
H	-3.064064	1.237800	-2.135670
H	-3.886713	0.167395	-1.015887
H	0.076228	1.126630	1.161205
H	0.060564	-2.115924	-1.656320
H	2.318754	0.482885	1.876276
H	2.297949	-2.777069	-0.904192
H	-3.836650	3.119637	-0.955484
H	4.106980	-0.469722	-1.430218
H	5.567576	-3.192696	1.546868
H	-6.507248	4.371250	2.045769
H	-6.282519	2.697866	2.535020
H	6.021489	-1.014817	-2.860679
H	7.501108	-3.719021	0.108015
H	7.732044	-2.641902	-2.114160
H	-8.106282	3.667628	0.258906
H	-7.913577	1.975334	0.740031
H	-8.633602	3.133957	1.852118

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	1.353554
O1	C6	1.416527
O2	C9	1.376644
O2	C14	1.369680
O3	C15	1.336007
O3	C18	1.434253
O4	C15	1.218651
N5	C15	1.345520
N5	H31	1.008820
N5	C7	1.442121
C6	H23	1.095555
C6	H24	1.095172
C6	C7	1.520349
C7	H25	1.089573
C7	H26	1.089191
C8	C10	1.390046
C8	C11	1.395726
C9	C12	1.382119
C9	C13	1.390846
C10	C12	1.390892
C10	H27	1.081390
C11	H28	1.082705
C11	C13	1.381306
C12	H29	1.082615
C13	H30	1.082798
C14	C17	1.389388
C14	C16	1.390080
C16	C19	1.388377
C16	H32	1.082379
C17	C20	1.386700
C17	H33	1.082745
C18	C22	1.512007
C18	H34	1.088608
C18	H35	1.090604
C19	H36	1.082225
C19	C21	1.387819
C20	H37	1.082128
C20	C21	1.388640
C21	H38	1.081667
C22	H41	1.090342
C22	H39	1.090048
C22	H40	1.089428

Solvation input


CPCM Dielectric	-0.03801297Eh
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	-1015.02025855	Eh
Nuclear Repulsion	1611.36534919	Eh
Electronic Energy	-2626.38560774	Eh
One Electron Energy	-4580.96049476	Eh
Two Electron Energy	1954.57488702	Eh
Potential Energy	-2025.63066695	Eh
Kinetic Energy	1010.61040840	Eh
Virial Ratio	2.00436355
Dispersion correction	-0.015561919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.32527	15.32739	0.00211
y	8.40568	-6.54801	1.85767
z	-0.62202	-0.24511	-0.86713
μ [Debye]			5.21091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02025855	Eh
Final Single Point Energy	-1015.03582047
CPCM Dielectric	-0.03801297	Eh
Nuclear Repulsion	1611.36534919	Eh
Dispersion correction	-0.015561919	Eh

Report data

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