Fenoxycarb_CONF238_water

Title:	Fenoxycarb_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351230
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_CONF238_water
O	-2.010592	-0.698818	0.910918
O	2.918627	-2.787393	-0.407381
O	-3.832661	3.522930	0.512652
O	-5.238157	1.930355	-0.243371
N	-2.986996	1.735225	-0.480989
C	-3.110644	-0.692731	0.013925
C	-3.012383	0.401519	-1.033893
C	-0.815982	-1.196394	0.504927
C	1.708055	-2.204433	-0.104287
C	-0.590353	-1.835036	-0.710075
C	0.239557	-1.064014	1.409109
C	0.673841	-2.328430	-1.011664
C	1.491775	-1.568443	1.112415
C	4.062262	-2.035825	-0.383537
C	-4.107392	2.355478	-0.074595
C	4.076466	-0.665284	-0.613735
C	5.247455	-2.725922	-0.157569
C	-4.942643	4.324872	0.940340
C	5.290897	0.008932	-0.608161
C	6.451692	-2.039433	-0.162527
C	6.480863	-0.668345	-0.383242
C	-4.390440	5.597144	1.530478
H	-3.237499	-1.664442	-0.472059
H	-3.988938	-0.531430	0.638938
H	-2.117294	0.281545	-1.642926
H	-3.858156	0.298724	-1.713732
H	-1.373630	-1.962156	-1.444095
H	0.070640	-0.571714	2.358493
H	0.840439	-2.822175	-1.960451
H	2.293014	-1.469940	1.834276
H	-2.095877	2.119303	-0.206983
H	3.160042	-0.120861	-0.801573
H	5.222866	-3.793905	0.018529
H	-5.529921	3.780513	1.681877
H	-5.590610	4.546713	0.090898
H	5.300428	1.076041	-0.787894
H	7.371313	-2.581816	0.014235
H	7.421360	-0.134191	-0.381763
H	-5.217621	6.220425	1.867621
H	-3.752166	5.400721	2.390946
H	-3.822082	6.168575	0.797812

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	1.356283
O1	C6	1.419418
O2	C14	1.368694
O2	C9	1.377386
O3	C18	1.434604
O3	C15	1.335395
O4	C15	1.219772
N5	H31	1.008310
N5	C7	1.443994
N5	C15	1.343561
C6	H23	1.093844
C6	H24	1.089981
C6	C7	1.518210
C7	H26	1.089991
C7	H25	1.089265
C8	C11	1.396149
C8	C10	1.391043
C9	C13	1.389829
C9	C12	1.381415
C10	C12	1.390173
C10	H27	1.080957
C11	C13	1.382218
C11	H28	1.082692
C12	H29	1.082467
C13	H30	1.082945
C14	C17	1.389956
C14	C16	1.389811
C16	C19	1.389043
C16	H32	1.082364
C17	C20	1.386174
C17	H33	1.082683
C18	C22	1.507271
C18	H34	1.091375
C18	H35	1.091158
C19	C21	1.387556
C19	H36	1.082181
C20	H37	1.082186
C20	C21	1.389046
C21	H38	1.081599
C22	H40	1.089211
C22	H39	1.089208
C22	H41	1.089203

Solvation input


CPCM Dielectric	-0.03775555Eh
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	-1015.02025238	Eh
Nuclear Repulsion	1651.73927782	Eh
Electronic Energy	-2666.75953020	Eh
One Electron Energy	-4661.35904544	Eh
Two Electron Energy	1994.59951524	Eh
Potential Energy	-2025.63958111	Eh
Kinetic Energy	1010.61932873	Eh
Virial Ratio	2.00435468
Dispersion correction	-0.016206146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24037	9.00005	0.75968
y	13.75296	-12.87299	0.87997
z	1.48816	-1.70145	-0.21329
μ [Debye]			3.00422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02025238	Eh
Final Single Point Energy	-1015.03645852
CPCM Dielectric	-0.03775555	Eh
Nuclear Repulsion	1651.73927782	Eh
Dispersion correction	-0.016206146	Eh

Report data

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