Fenoxycarb_CONF33_water

Title:	Fenoxycarb_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351186
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_CONF33_water
O	-2.602526	-1.335610	-1.281771
O	2.283054	-0.586348	1.147414
O	-3.211775	2.566245	-0.154059
O	-2.222218	1.241002	1.380804
N	-4.082474	0.577764	0.239860
C	-3.735615	-1.741414	-0.531806
C	-4.067539	-0.811192	0.627813
C	-1.402099	-1.214390	-0.658191
C	1.091574	-0.815803	0.497275
C	-1.034830	-1.934862	0.471585
C	-0.505270	-0.304740	-1.214449
C	0.214826	-1.735189	1.044072
C	0.736040	-0.101903	-0.640262
C	3.455790	-0.629663	0.440990
C	-3.092144	1.435959	0.549637
C	3.637197	-1.440484	-0.673483
C	4.497642	0.154852	0.920005
C	-2.301591	3.640153	0.118037
C	4.871631	-1.451740	-1.308914
C	5.727202	0.125523	0.279414
C	5.920429	-0.672133	-0.840910
C	-0.961562	3.463154	-0.558340
H	-4.555128	-1.741022	-1.251068
H	-3.636318	-2.765613	-0.158472
H	-5.050947	-1.102941	1.001142
H	-3.377768	-0.936001	1.459115
H	-1.702657	-2.656561	0.922837
H	-0.793376	0.264975	-2.089067
H	0.495641	-2.294179	1.927520
H	1.412750	0.624124	-1.073499
H	-4.700782	0.835400	-0.515837
H	2.834533	-2.063050	-1.047316
H	4.344052	0.781148	1.789707
H	-2.187675	3.776813	1.194581
H	-2.805485	4.522916	-0.272840
H	5.010143	-2.082606	-2.177247
H	6.535201	0.739072	0.655992
H	6.878212	-0.687154	-1.343285
H	-0.386734	2.639405	-0.137460
H	-1.074989	3.297382	-1.630086
H	-0.378141	4.374986	-0.425623

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	1.358150
O1	C6	1.418103
O2	C9	1.376574
O2	C14	1.369752
O3	C18	1.433789
O3	C15	1.336804
O4	C15	1.218859
N5	C15	1.346556
N5	H31	1.009831
N5	C7	1.442196
C6	H24	1.094633
C6	H23	1.090385
C6	C7	1.523221
C7	H26	1.087393
C7	H25	1.091597
C8	C10	1.389374
C8	C11	1.393265
C9	C12	1.383092
C9	C13	1.389262
C10	H27	1.081883
C10	C12	1.388975
C11	H28	1.082837
C11	C13	1.382637
C12	H29	1.082500
C13	H30	1.082934
C14	C16	1.390104
C14	C17	1.389379
C16	C19	1.388426
C16	H32	1.082409
C17	C20	1.386735
C17	H33	1.082690
C18	H34	1.091146
C18	H35	1.089020
C18	C22	1.511454
C19	H36	1.082211
C19	C21	1.388089
C20	H37	1.082181
C20	C21	1.388783
C21	H38	1.081644
C22	H40	1.090406
C22	H39	1.089096
C22	H41	1.090611

Solvation input


CPCM Dielectric	-0.04310437Eh
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	-1015.01737168	Eh
Nuclear Repulsion	1780.57057551	Eh
Electronic Energy	-2795.58794719	Eh
One Electron Energy	-4920.85058726	Eh
Two Electron Energy	2125.26264007	Eh
Potential Energy	-2025.64615623	Eh
Kinetic Energy	1010.62878455	Eh
Virial Ratio	2.00434243
Dispersion correction	-0.020175451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31216	1.79943	-1.51273
y	5.49097	-5.70085	-0.20988
z	-2.95110	1.89747	-1.05363
μ [Debye]			4.71607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01737168	Eh
Final Single Point Energy	-1015.03754713
CPCM Dielectric	-0.04310437	Eh
Nuclear Repulsion	1780.57057551	Eh
Dispersion correction	-0.020175451	Eh

Report data

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