Fenoxycarb_CONF6_water

Title:	Fenoxycarb_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351162
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_CONF6_water
O	-3.233358	-1.534863	0.269368
O	2.200273	-1.332759	1.151459
O	-2.076796	2.231332	0.403919
O	-0.977664	1.250646	-1.298926
N	-3.216631	0.954465	-1.001782
C	-3.806292	-1.445386	-1.025721
C	-3.348047	-0.226145	-1.824429
C	-1.881538	-1.501144	0.409320
C	0.852707	-1.366591	0.867408
C	-0.992721	-2.045340	-0.512561
C	-1.391912	-0.897159	1.563540
C	0.373617	-1.978637	-0.280508
C	-0.027741	-0.827197	1.791742
C	3.057626	-0.707598	0.286836
C	-2.004994	1.451909	-0.675480
C	2.657574	0.288819	-0.595565
C	4.391204	-1.094397	0.356630
C	-0.867121	2.848136	0.869316
C	3.606428	0.888114	-1.413973
C	5.326475	-0.480564	-0.461723
C	4.939926	0.509624	-1.356122
C	-1.117211	3.335746	2.273614
H	-3.628031	-2.349398	-1.616447
H	-4.878955	-1.388540	-0.841728
H	-2.398901	-0.408736	-2.321693
H	-4.081556	-0.063933	-2.616278
H	-1.346934	-2.530928	-1.412736
H	-2.082285	-0.472154	2.281091
H	1.058639	-2.409620	-1.000111
H	0.348348	-0.348754	2.687074
H	-3.973276	1.147522	-0.360699
H	1.624364	0.605596	-0.652714
H	4.691030	-1.870399	1.049620
H	-0.599615	3.672995	0.205434
H	-0.047298	2.127894	0.861794
H	3.292232	1.663438	-2.100489
H	6.362683	-0.787146	-0.403404
H	5.670708	0.981891	-1.998754
H	-1.339309	2.506443	2.946207
H	-0.221070	3.833490	2.643013
H	-1.937841	4.051757	2.318309

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	1.359463
O1	C6	1.418984
O2	C9	1.377593
O2	C14	1.368742
O3	C18	1.435394
O3	C15	1.333326
O4	C15	1.218441
N5	C7	1.444942
N5	H31	1.010332
N5	C15	1.349810
C6	C7	1.527898
C6	H23	1.094519
C6	H24	1.089812
C7	H26	1.091500
C7	H25	1.086963
C8	C10	1.391406
C8	C11	1.391674
C9	C13	1.385831
C9	C12	1.386304
C10	H27	1.082394
C10	C12	1.387508
C11	H28	1.082647
C11	C13	1.384895
C12	H29	1.082973
C13	H30	1.082576
C14	C17	1.390293
C14	C16	1.389791
C16	H32	1.082191
C16	C19	1.388982
C17	H33	1.082733
C17	C20	1.386082
C18	H35	1.091290
C18	H34	1.092104
C18	C22	1.507435
C19	C21	1.387378
C19	H36	1.082197
C20	H37	1.082183
C20	C21	1.389188
C21	H38	1.081691
C22	H39	1.090620
C22	H41	1.090001
C22	H40	1.089621

Solvation input


CPCM Dielectric	-0.03820370Eh
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	-1015.01639457	Eh
Nuclear Repulsion	1834.01864345	Eh
Electronic Energy	-2849.03503802	Eh
One Electron Energy	-5027.30563135	Eh
Two Electron Energy	2178.27059333	Eh
Potential Energy	-2025.63962089	Eh
Kinetic Energy	1010.62322632	Eh
Virial Ratio	2.00434699
Dispersion correction	-0.021972881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.54890	1.98534	-1.56356
y	7.94580	-7.66393	0.28186
z	-0.15037	-0.14169	-0.29206
μ [Debye]			4.10598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01639457	Eh
Final Single Point Energy	-1015.03836745
CPCM Dielectric	-0.0382037	Eh
Nuclear Repulsion	1834.01864345	Eh
Dispersion correction	-0.021972881	Eh

Report data

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