Fenoxycarb_CONF200_water

Title:	Fenoxycarb_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351251
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_CONF200_water
O	-1.628502	-0.107027	-0.910982
O	3.380530	-1.232947	1.082244
O	-4.722146	3.107598	0.181223
O	-5.497801	1.109233	0.894629
N	-4.144378	1.283346	-0.922414
C	-2.796868	-0.729904	-0.403850
C	-3.979005	-0.134786	-1.136052
C	-0.425866	-0.438293	-0.389354
C	2.136799	-0.981174	0.547138
C	0.671867	0.273540	-0.876323
C	-0.228129	-1.422020	0.572854
C	1.944479	0.010440	-0.408899
C	1.057012	-1.694518	1.031257
C	4.443246	-1.441463	0.242737
C	-4.832858	1.776671	0.120963
C	4.311647	-2.057035	-0.996647
C	5.692286	-1.047964	0.706239
C	-5.422225	3.800136	1.223797
C	5.443750	-2.269302	-1.771371
C	6.815126	-1.275051	-0.075827
C	6.697561	-1.880569	-1.319989
C	-4.676693	3.774676	2.537792
H	-2.773579	-1.810605	-0.579029
H	-2.887295	-0.563167	0.674928
H	-3.874448	-0.307913	-2.207199
H	-4.879482	-0.660850	-0.824214
H	0.520741	1.044067	-1.621750
H	-1.052315	-1.995510	0.974388
H	2.781334	0.582671	-0.789427
H	1.205923	-2.464526	1.777478
H	-3.545923	1.908997	-1.439648
H	3.343073	-2.375223	-1.360363
H	5.782601	-0.570798	1.673929
H	-6.432668	3.403618	1.332284
H	-5.509643	4.822341	0.858608
H	5.338905	-2.747978	-2.736301
H	7.786195	-0.967366	0.289463
H	7.574143	-2.049522	-1.930822
H	-4.605867	2.770687	2.954356
H	-3.670003	4.179567	2.432202
H	-5.208845	4.395824	3.259040

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	1.352097
O1	C6	1.417829
O2	C9	1.377169
O2	C14	1.370261
O3	C15	1.336883
O3	C18	1.434113
O4	C15	1.219091
N5	C15	1.343879
N5	C7	1.443637
N5	H31	1.008523
C6	H23	1.095055
C6	H24	1.095327
C6	C7	1.512525
C7	H25	1.090074
C7	H26	1.088506
C8	C10	1.396017
C8	C11	1.390202
C9	C12	1.390788
C9	C13	1.381727
C10	C12	1.381032
C10	H27	1.082688
C11	C13	1.391393
C11	H28	1.081389
C12	H29	1.082856
C13	H30	1.082558
C14	C16	1.390079
C14	C17	1.389164
C16	C19	1.388132
C16	H32	1.082436
C17	C20	1.387071
C17	H33	1.082713
C18	H34	1.090867
C18	H35	1.088994
C18	C22	1.510976
C19	C21	1.388129
C19	H36	1.082226
C20	H37	1.082165
C20	C21	1.388673
C21	H38	1.081692
C22	H39	1.089282
C22	H41	1.090509
C22	H40	1.090188

Solvation input


CPCM Dielectric	-0.03556876Eh
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	-1015.02128963	Eh
Nuclear Repulsion	1643.47301331	Eh
Electronic Energy	-2658.49430294	Eh
One Electron Energy	-4645.23551505	Eh
Two Electron Energy	1986.74121212	Eh
Potential Energy	-2025.64119446	Eh
Kinetic Energy	1010.61990483	Eh
Virial Ratio	2.00435513
Dispersion correction	-0.015924476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55283	9.80202	0.24919
y	6.13251	-5.81725	0.31527
z	2.28272	-3.32493	-1.04221
μ [Debye]			2.83918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02128963	Eh
Final Single Point Energy	-1015.03721411
CPCM Dielectric	-0.03556876	Eh
Nuclear Repulsion	1643.47301331	Eh
Dispersion correction	-0.015924476	Eh

Report data

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