Fenoxycarb_CONF49_water

Title:	Fenoxycarb_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351166
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_CONF49_water
O	-2.913781	-2.219742	0.253349
O	2.021931	-0.261328	-1.244418
O	-1.802774	1.915689	-0.461493
O	-2.839834	1.634468	1.520261
N	-3.570443	0.586450	-0.358004
C	-3.772484	-1.446534	1.083422
C	-4.464639	-0.332661	0.313764
C	-1.678799	-1.716930	-0.045148
C	0.834563	-0.777667	-0.788603
C	-0.841087	-1.129562	0.897676
C	-1.238280	-1.846094	-1.357801
C	0.405579	-0.646928	0.524382
C	0.017191	-1.392463	-1.725847
C	3.128305	-0.237394	-0.436142
C	-2.737204	1.389852	0.330315
C	3.491128	-1.316283	0.361524
C	3.923417	0.898614	-0.495088
C	-0.844985	2.800813	0.136684
C	4.658990	-1.242716	1.107433
C	5.095373	0.952467	0.245965
C	5.465282	-0.113045	1.054714
C	0.146052	3.196639	-0.928487
H	-4.534136	-2.132073	1.455841
H	-3.244188	-1.056120	1.954749
H	-5.108367	-0.760861	-0.452651
H	-5.115775	0.206023	1.003764
H	-1.142271	-1.029123	1.931753
H	-1.881539	-2.304854	-2.097912
H	1.027634	-0.171055	1.271450
H	0.350983	-1.497602	-2.750254
H	-3.302345	0.347371	-1.301021
H	2.878714	-2.208035	0.402729
H	3.628639	1.730033	-1.122919
H	-0.337615	2.296872	0.961840
H	-1.353190	3.680592	0.536990
H	4.941874	-2.081762	1.729405
H	5.715578	1.837519	0.193684
H	6.376274	-0.065915	1.635993
H	0.684521	2.333944	-1.321616
H	-0.335111	3.715841	-1.757450
H	0.880025	3.874899	-0.494078

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	1.366419
O1	C6	1.422759
O2	C9	1.372667
O2	C14	1.370382
O3	C15	1.332901
O3	C18	1.434789
O4	C15	1.219156
N5	C7	1.447627
N5	C15	1.346672
N5	H31	1.009117
C6	C7	1.520580
C6	H24	1.091206
C6	H23	1.090309
C7	H26	1.090990
C7	H25	1.088638
C8	C10	1.391287
C8	C11	1.390611
C9	C13	1.387263
C9	C12	1.387462
C10	H27	1.081719
C10	C12	1.387970
C11	H28	1.082593
C11	C13	1.384719
C12	H29	1.082367
C13	H30	1.082535
C14	C16	1.389933
C14	C17	1.387873
C16	C19	1.387694
C16	H32	1.082576
C17	H33	1.082739
C17	C20	1.387638
C18	H35	1.092029
C18	H34	1.091908
C18	C22	1.507787
C19	H36	1.082068
C19	C21	1.388900
C20	H37	1.081991
C20	C21	1.387885
C21	H38	1.081671
C22	H40	1.090077
C22	H41	1.089708
C22	H39	1.090294

Solvation input


CPCM Dielectric	-0.03581236Eh
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	-1015.01770232	Eh
Nuclear Repulsion	1823.19426797	Eh
Electronic Energy	-2838.21197029	Eh
One Electron Energy	-5004.88616185	Eh
Two Electron Energy	2166.67419156	Eh
Potential Energy	-2025.64309019	Eh
Kinetic Energy	1010.62538787	Eh
Virial Ratio	2.00434614
Dispersion correction	-0.022088009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02507	0.10112	0.07605
y	6.52514	-6.62892	-0.10378
z	1.59735	-1.99226	-0.39491
μ [Debye]			1.05570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01770232	Eh
Final Single Point Energy	-1015.03979033
CPCM Dielectric	-0.03581236	Eh
Nuclear Repulsion	1823.19426797	Eh
Dispersion correction	-0.022088009	Eh

Report data

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