Fenoxycarb_CONF79_water

Title:	Fenoxycarb_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351151
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_CONF79_water
O	-2.748145	-1.987565	-0.829391
O	2.139093	0.050854	0.713983
O	-1.915927	2.321748	0.016561
O	-3.674503	1.526385	1.191924
N	-3.309635	0.913281	-0.963567
C	-3.928374	-1.406104	-0.286601
C	-4.313353	-0.126582	-1.007745
C	-1.545009	-1.487218	-0.417290
C	0.958093	-0.517086	0.300746
C	-0.606602	-1.169938	-1.393476
C	-1.216412	-1.329575	0.924469
C	0.641876	-0.683253	-1.040793
C	0.035567	-0.850396	1.279244
C	3.327681	-0.321720	0.145739
C	-3.011111	1.571999	0.170225
C	4.313708	0.653939	0.071146
C	3.581287	-1.617292	-0.288571
C	-1.539220	3.203276	1.084227
C	5.561667	0.328380	-0.439040
C	4.831856	-1.924683	-0.806789
C	5.826186	-0.959215	-0.885944
C	-0.707436	2.516594	2.141481
H	-4.724260	-2.138136	-0.426185
H	-3.832816	-1.236365	0.787853
H	-4.504766	-0.339523	-2.058319
H	-5.251524	0.237865	-0.587169
H	-0.859660	-1.289710	-2.439371
H	-1.917758	-1.590509	1.706338
H	1.349758	-0.420139	-1.816724
H	0.288181	-0.725789	2.324416
H	-2.625358	0.925894	-1.704213
H	4.103632	1.659292	0.414014
H	2.822011	-2.385990	-0.220691
H	-2.424155	3.670142	1.518678
H	-0.959989	3.987311	0.598640
H	6.326153	1.092333	-0.497164
H	5.029119	-2.935065	-1.140540
H	6.798207	-1.208431	-1.289774
H	-0.412175	3.254404	2.888293
H	-1.257109	1.727701	2.653683
H	0.202794	2.091818	1.719550

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	1.366642
O1	C6	1.423256
O2	C9	1.374075
O2	C14	1.369107
O3	C15	1.336100
O3	C18	1.434890
O4	C15	1.219032
N5	H31	1.008440
N5	C15	1.344809
N5	C7	1.445931
C6	H24	1.091968
C6	C7	1.518366
C6	H23	1.090316
C7	H26	1.090812
C7	H25	1.088893
C8	C11	1.390376
C8	C10	1.390760
C9	C13	1.385499
C9	C12	1.388284
C10	C12	1.385621
C10	H27	1.082719
C11	H28	1.082262
C11	C13	1.386697
C12	H29	1.082772
C13	H30	1.082463
C14	C16	1.389145
C14	C17	1.389765
C16	C19	1.386968
C16	H32	1.082786
C17	C20	1.388151
C17	H33	1.082591
C18	C22	1.510359
C18	H35	1.089043
C18	H34	1.090789
C19	H36	1.082331
C19	C21	1.388378
C20	H37	1.082208
C20	C21	1.388195
C21	H38	1.081671
C22	H39	1.090537
C22	H41	1.089486
C22	H40	1.089423

Solvation input


CPCM Dielectric	-0.03591567Eh
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	-1015.01700765	Eh
Nuclear Repulsion	1798.80490799	Eh
Electronic Energy	-2813.82191564	Eh
One Electron Energy	-4956.22401833	Eh
Two Electron Energy	2142.40210268	Eh
Potential Energy	-2025.64668979	Eh
Kinetic Energy	1010.62968213	Eh
Virial Ratio	2.00434118
Dispersion correction	-0.021255546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80081	2.18502	0.38422
y	4.23992	-4.23934	0.00057
z	2.22955	-3.34561	-1.11606
μ [Debye]			3.00019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01700765	Eh
Final Single Point Energy	-1015.0382632
CPCM Dielectric	-0.03591567	Eh
Nuclear Repulsion	1798.80490799	Eh
Dispersion correction	-0.021255546	Eh

Report data

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