Fenoxycarb_CONF3_water

Title:	Fenoxycarb_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351204
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_CONF3_water
O	-3.183026	-1.329603	0.806079
O	2.238556	-1.998557	0.094123
O	-2.057975	2.689160	0.036359
O	-1.161060	1.072455	-1.256687
N	-3.374476	1.087569	-0.728877
C	-4.075495	-1.250216	-0.292475
C	-3.711034	-0.184317	-1.318990
C	-1.861521	-1.548035	0.584582
C	0.880802	-1.840522	0.271399
C	-0.985303	-1.033899	1.538368
C	-1.356225	-2.245863	-0.505544
C	0.380110	-1.186665	1.389712
C	0.017862	-2.375323	-0.667250
C	3.020713	-0.876087	0.015015
C	-2.119323	1.565772	-0.686908
C	4.362923	-1.029167	0.342097
C	2.533176	0.358108	-0.400130
C	-0.782542	3.329472	0.183910
C	5.216689	0.060110	0.255204
C	3.398431	1.441808	-0.468732
C	4.740225	1.302686	-0.143093
C	0.020596	2.746825	1.323309
H	-4.184648	-2.213034	-0.802141
H	-5.040020	-1.015256	0.157745
H	-2.886787	-0.501531	-1.952805
H	-4.575006	-0.070963	-1.976610
H	-1.378877	-0.501187	2.394861
H	-2.011025	-2.676912	-1.251388
H	1.050904	-0.777213	2.134813
H	0.410298	-2.896060	-1.531316
H	-4.083600	1.559455	-0.187356
H	4.733326	-1.995077	0.661572
H	1.494066	0.487480	-0.672324
H	-1.020887	4.373167	0.382925
H	-0.225213	3.292028	-0.752476
H	6.260914	-0.064695	0.510496
H	3.010684	2.401973	-0.784274
H	5.407897	2.151782	-0.199632
H	-0.526740	2.804846	2.264533
H	0.296824	1.707726	1.148244
H	0.941671	3.319098	1.439433

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	1.357626
O1	C6	1.417612
O2	C9	1.378368
O2	C14	1.370389
O3	C18	1.434747
O3	C15	1.337490
O4	C15	1.219130
N5	C7	1.441943
N5	H31	1.009345
N5	C15	1.343819
C6	C7	1.524043
C6	H24	1.090052
C6	H23	1.094848
C7	H26	1.091678
C7	H25	1.087074
C8	C10	1.393485
C8	C11	1.389483
C9	C13	1.382657
C9	C12	1.388829
C10	H27	1.082711
C10	C12	1.381951
C11	H28	1.082058
C11	C13	1.389613
C12	H29	1.082955
C13	H30	1.082489
C14	C16	1.389944
C14	C17	1.390423
C16	C19	1.386720
C16	H32	1.082703
C17	H33	1.081932
C17	C20	1.388445
C18	H35	1.090338
C18	H34	1.088905
C18	C22	1.510873
C19	C21	1.389120
C19	H36	1.082200
C20	H37	1.082512
C20	C21	1.387734
C21	H38	1.081641
C22	H41	1.090578
C22	H40	1.089347
C22	H39	1.090342

Solvation input


CPCM Dielectric	-0.04014696Eh
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	-1015.01758102	Eh
Nuclear Repulsion	1838.02481776	Eh
Electronic Energy	-2853.04239878	Eh
One Electron Energy	-5035.68784213	Eh
Two Electron Energy	2182.64544334	Eh
Potential Energy	-2025.64844527	Eh
Kinetic Energy	1010.63086425	Eh
Virial Ratio	2.00434057
Dispersion correction	-0.022583153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26520	0.43700	-1.82820
y	8.91187	-7.95203	0.95985
z	0.75308	-0.68397	0.06910
μ [Debye]			5.25139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01758102	Eh
Final Single Point Energy	-1015.04016417
CPCM Dielectric	-0.04014696	Eh
Nuclear Repulsion	1838.02481776	Eh
Dispersion correction	-0.022583153	Eh

Report data

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