Fenoxycarb_CONF317_water

Title:	Fenoxycarb_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351193
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_CONF317_water
O	-1.921881	-0.987240	0.580703
O	3.146190	-2.899789	-0.397278
O	-5.098967	3.539802	-0.439853
O	-4.092535	2.844181	1.459363
N	-4.543779	1.412032	-0.245598
C	-2.439214	0.170346	-0.049726
C	-3.905663	0.259029	0.337205
C	-0.652190	-1.369906	0.310976
C	1.919182	-2.332187	-0.141606
C	-0.212611	-2.533132	0.940654
C	0.211216	-0.687094	-0.540274
C	1.068026	-3.006783	0.722753
C	1.491922	-1.175049	-0.770895
C	4.284580	-2.140018	-0.378717
C	-4.533930	2.618919	0.345923
C	4.441784	-1.024075	0.434774
C	5.326249	-2.574982	-1.189101
C	-5.227496	4.876189	0.063432
C	5.652724	-0.344345	0.423704
C	6.532205	-1.890878	-1.181608
C	6.701299	-0.769248	-0.380475
C	-3.949745	5.672862	-0.061606
H	-1.899504	1.065708	0.277767
H	-2.347669	0.098140	-1.138638
H	-4.431413	-0.629159	-0.011330
H	-4.012741	0.290911	1.420676
H	-0.879351	-3.066942	1.605983
H	-0.090593	0.220904	-1.043962
H	1.400387	-3.911278	1.216050
H	2.143636	-0.640657	-1.450548
H	-4.869415	1.342427	-1.197496
H	3.639535	-0.682926	1.076279
H	5.191527	-3.447543	-1.815798
H	-5.587808	4.860282	1.093122
H	-6.009865	5.320118	-0.550046
H	5.773050	0.525296	1.056398
H	7.340687	-2.235796	-1.812894
H	7.641099	-0.233791	-0.380634
H	-3.588003	5.683867	-1.089986
H	-4.147134	6.704836	0.230120
H	-3.157491	5.292688	0.581775

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	1.353256
O1	C6	1.416008
O2	C14	1.368769
O2	C9	1.375896
O3	C15	1.335940
O3	C18	1.433787
O4	C15	1.218738
N5	C15	1.344087
N5	H31	1.008461
N5	C7	1.440926
C6	H23	1.095542
C6	H24	1.095136
C6	C7	1.519228
C7	H26	1.089216
C7	H25	1.089389
C8	C10	1.393850
C8	C11	1.391520
C9	C13	1.384747
C9	C12	1.388043
C10	C12	1.382699
C10	H27	1.082662
C11	C13	1.389782
C11	H28	1.081319
C12	H29	1.082551
C13	H30	1.082698
C14	C17	1.389601
C14	C16	1.389895
C16	C19	1.388716
C16	H32	1.082365
C17	C20	1.386501
C17	H33	1.082710
C18	H34	1.091027
C18	C22	1.510950
C18	H35	1.088820
C19	C21	1.388076
C19	H36	1.082153
C20	H37	1.082189
C20	C21	1.388690
C21	H38	1.081637
C22	H39	1.090204
C22	H41	1.089100
C22	H40	1.090430

Solvation input


CPCM Dielectric	-0.03782817Eh
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	-1015.01956913	Eh
Nuclear Repulsion	1621.86293526	Eh
Electronic Energy	-2636.88250439	Eh
One Electron Energy	-4601.94000767	Eh
Two Electron Energy	1965.05750328	Eh
Potential Energy	-2025.63829225	Eh
Kinetic Energy	1010.61872312	Eh
Virial Ratio	2.00435461
Dispersion correction	-0.015551120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.64211	6.97793	-0.66418
y	15.49840	-14.64547	0.85293
z	-1.82509	0.18287	-1.64223
μ [Debye]			4.99742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01956913	Eh
Final Single Point Energy	-1015.03512025
CPCM Dielectric	-0.03782817	Eh
Nuclear Repulsion	1621.86293526	Eh
Dispersion correction	-0.015551120	Eh

Report data

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