Fenoxycarb_CONF342_water

Title:	Fenoxycarb_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351178
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_CONF342_water
O	-1.873729	-0.340631	-0.204555
O	3.593481	0.018103	0.339821
O	-4.723510	2.448030	0.686204
O	-4.579524	0.317417	1.406146
N	-4.423396	0.845774	-0.804251
C	-2.494975	-0.548536	-1.460444
C	-3.992265	-0.450430	-1.270232
C	-0.523490	-0.283363	-0.149190
C	2.236925	-0.131318	0.156359
C	0.034704	-0.015805	1.099966
C	0.313925	-0.475231	-1.244438
C	1.407814	0.050568	1.253957
C	1.691480	-0.389723	-1.089885
C	4.451329	-0.936017	-0.139589
C	-4.566080	1.134111	0.502154
C	4.111559	-2.281121	-0.224745
C	5.720900	-0.504681	-0.503447
C	-4.982431	2.909108	2.019566
C	5.053638	-3.189970	-0.686998
C	6.653856	-1.426436	-0.954652
C	6.324679	-2.771592	-1.055675
C	-5.028237	4.415862	1.980639
H	-2.163215	0.204026	-2.184064
H	-2.246002	-1.536073	-1.863224
H	-4.461173	-0.652756	-2.233351
H	-4.346167	-1.218718	-0.584660
H	-0.613220	0.134777	1.954197
H	-0.080411	-0.686766	-2.228640
H	1.833468	0.255374	2.228005
H	2.328889	-0.528068	-1.954152
H	-4.330967	1.618287	-1.447475
H	3.128274	-2.627014	0.066476
H	5.974610	0.545341	-0.430450
H	-4.196469	2.567727	2.695865
H	-5.932965	2.502908	2.372230
H	4.786695	-4.236582	-0.753481
H	7.641461	-1.085785	-1.236845
H	7.052362	-3.486881	-1.414564
H	-4.073908	4.839488	1.667174
H	-5.808340	4.780888	1.312173
H	-5.245941	4.791525	2.980304

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	1.352587
O1	C6	1.416484
O2	C9	1.377036
O2	C14	1.369701
O3	C15	1.336055
O3	C18	1.434394
O4	C15	1.218348
N5	C15	1.345433
N5	C7	1.443315
N5	H31	1.009483
C6	H23	1.095463
C6	H24	1.095193
C6	C7	1.512509
C7	H25	1.090142
C7	H26	1.088817
C8	C11	1.391993
C8	C10	1.394116
C9	C12	1.387526
C9	C13	1.384705
C10	C12	1.383311
C10	H27	1.082678
C11	C13	1.388833
C11	H28	1.081157
C12	H29	1.082542
C13	H30	1.082768
C14	C16	1.389964
C14	C17	1.389336
C16	H32	1.082267
C16	C19	1.388235
C17	H33	1.082702
C17	C20	1.386948
C18	C22	1.507953
C18	H34	1.091631
C18	H35	1.092193
C19	H36	1.082162
C19	C21	1.387987
C20	H37	1.082146
C20	C21	1.388527
C21	H38	1.081648
C22	H41	1.089884
C22	H40	1.090253
C22	H39	1.090167

Solvation input


CPCM Dielectric	-0.04357565Eh
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	-1015.02157654	Eh
Nuclear Repulsion	1660.65530994	Eh
Electronic Energy	-2675.67688649	Eh
One Electron Energy	-4680.15993714	Eh
Two Electron Energy	2004.48305065	Eh
Potential Energy	-2025.64812192	Eh
Kinetic Energy	1010.62654538	Eh
Virial Ratio	2.00434882
Dispersion correction	-0.015888554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.40391	10.10542	-0.29849
y	5.93688	-5.52917	0.40770
z	-1.08499	-1.05156	-2.13655
μ [Debye]			5.58048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02157654	Eh
Final Single Point Energy	-1015.0374651
CPCM Dielectric	-0.04357565	Eh
Nuclear Repulsion	1660.65530994	Eh
Dispersion correction	-0.015888554	Eh

Report data

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