Fenoxycarb_CONF164_water

Title:	Fenoxycarb_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351262
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_CONF164_water
O	-1.980559	-0.521445	-0.762483
O	3.024816	-2.718938	-0.044702
O	-3.875107	3.639472	0.313551
O	-5.173371	1.973600	1.114273
N	-2.922637	1.739036	0.922409
C	-3.017964	-0.630910	0.199846
C	-2.872549	0.358883	1.341723
C	-0.763258	-1.060369	-0.504548
C	1.794252	-2.120498	-0.200158
C	0.204977	-0.876666	-1.493732
C	-0.435098	-1.782116	0.638551
C	1.472748	-1.407616	-1.349209
C	0.846288	-2.300944	0.788447
C	4.163185	-1.965216	-0.146039
C	-4.078739	2.410956	0.800963
C	5.319964	-2.642058	-0.514831
C	4.202977	-0.605502	0.139910
C	-5.016866	4.487853	0.130256
C	6.519527	-1.952369	-0.601705
C	5.411212	0.072408	0.040701
C	6.572099	-0.590923	-0.331228
C	-5.775831	4.176298	-1.138832
H	-3.940324	-0.430094	-0.346305
H	-3.092079	-1.648927	0.593199
H	-3.666695	0.164958	2.061851
H	-1.934944	0.206960	1.875775
H	-0.045558	-0.322643	-2.389648
H	-1.149036	-1.955141	1.431574
H	2.204177	-1.267082	-2.135303
H	1.094461	-2.856626	1.683713
H	-2.077652	2.159807	0.567916
H	5.277283	-3.702240	-0.730387
H	3.311030	-0.071461	0.441075
H	-4.601345	5.493308	0.084627
H	-5.668419	4.441804	1.004220
H	7.416394	-2.484490	-0.891025
H	5.439603	1.131366	0.262132
H	7.507908	-0.053752	-0.407310
H	-5.127928	4.234426	-2.013735
H	-6.239472	3.190830	-1.114567
H	-6.570695	4.912212	-1.265254

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	1.356020
O1	C6	1.419249
O2	C14	1.369033
O2	C9	1.377165
O3	C15	1.337269
O3	C18	1.434211
O4	C15	1.219698
N5	H31	1.008322
N5	C7	1.443314
N5	C15	1.342683
C6	H23	1.090576
C6	H24	1.093882
C6	C7	1.518130
C7	H26	1.089677
C7	H25	1.089431
C8	C10	1.396320
C8	C11	1.391145
C9	C12	1.389922
C9	C13	1.381498
C10	C12	1.382041
C10	H27	1.082763
C11	C13	1.390540
C11	H28	1.080986
C12	H29	1.082904
C13	H30	1.082531
C14	C16	1.390058
C14	C17	1.390026
C16	C19	1.386423
C16	H32	1.082715
C17	C20	1.388969
C17	H33	1.082344
C18	H34	1.088889
C18	H35	1.091080
C18	C22	1.511185
C19	H36	1.082233
C19	C21	1.389049
C20	C21	1.387803
C20	H37	1.082234
C21	H38	1.081702
C22	H39	1.090235
C22	H41	1.090578
C22	H40	1.089357

Solvation input


CPCM Dielectric	-0.03703235Eh
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	-1015.01945689	Eh
Nuclear Repulsion	1653.56209192	Eh
Electronic Energy	-2668.58154881	Eh
One Electron Energy	-4665.04910630	Eh
Two Electron Energy	1996.46755749	Eh
Potential Energy	-2025.62936716	Eh
Kinetic Energy	1010.60991027	Eh
Virial Ratio	2.00436325
Dispersion correction	-0.016444117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89435	11.59063	0.69629
y	10.71652	-9.93650	0.78002
z	-0.90443	0.96250	0.05807
μ [Debye]			2.66176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01945689	Eh
Final Single Point Energy	-1015.03590101
CPCM Dielectric	-0.03703235	Eh
Nuclear Repulsion	1653.56209192	Eh
Dispersion correction	-0.016444117	Eh

Report data

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