Fenoxycarb_CONF34_octanol

Title:	Fenoxycarb_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351321
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_CONF34_octanol
O	-2.480891	-1.469434	0.939390
O	2.415075	-0.464490	-1.367072
O	-3.477697	2.527655	0.776484
O	-2.413116	1.593881	-0.975818
N	-4.208083	0.591530	0.000364
C	-3.635325	-1.799593	0.190232
C	-4.118244	-0.663330	-0.702155
C	-1.297291	-1.263364	0.316329
C	1.216730	-0.755430	-0.765341
C	-0.358290	-0.515979	1.026008
C	-0.965232	-1.754625	-0.940413
C	0.889814	-0.258476	0.491249
C	0.295245	-1.506036	-1.472490
C	3.576184	-0.613232	-0.664093
C	-3.285989	1.564590	-0.130140
C	3.772701	-1.644915	0.247036
C	4.592977	0.294239	-0.931815
C	-2.568593	3.635319	0.779228
C	4.996029	-1.754355	0.893493
C	5.813242	0.166078	-0.284657
C	6.020171	-0.853471	0.634686
C	-1.252094	3.310730	1.446881
H	-3.496403	-2.705440	-0.409342
H	-4.393884	-2.030830	0.939499
H	-3.472553	-0.532305	-1.568704
H	-5.101215	-0.943390	-1.088921
H	-0.618117	-0.121842	2.000744
H	-1.664388	-2.340691	-1.522302
H	1.596011	0.340973	1.052535
H	0.549608	-1.893526	-2.451250
H	-4.859609	0.655791	0.769023
H	2.988385	-2.362440	0.453473
H	4.427393	1.093393	-1.643717
H	-3.092411	4.411380	1.336930
H	-2.416875	4.007171	-0.236008
H	5.147328	-2.557938	1.603009
H	6.602493	0.876179	-0.496059
H	6.970970	-0.946401	1.142811
H	-0.661767	2.592015	0.879137
H	-0.662926	4.225491	1.532421
H	-1.401292	2.920730	2.454923

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	1.353358
O1	C6	1.415260
O2	C9	1.372136
O2	C14	1.365459
O3	C18	1.432968
O3	C15	1.336493
O4	C15	1.215704
N5	C15	1.346898
N5	H31	1.009679
N5	C7	1.440929
C6	H23	1.095147
C6	H24	1.091001
C6	C7	1.523371
C7	H25	1.088573
C7	H26	1.092819
C8	C11	1.389605
C8	C10	1.394257
C9	C13	1.382969
C9	C12	1.390272
C10	C12	1.382041
C10	H27	1.083035
C11	H28	1.082075
C11	C13	1.390577
C12	H29	1.083095
C13	H30	1.082968
C14	C16	1.390376
C14	C17	1.388901
C16	H32	1.082871
C16	C19	1.387954
C17	C20	1.387186
C17	H33	1.082991
C18	H34	1.089811
C18	C22	1.511386
C18	H35	1.091786
C19	C21	1.388323
C19	H36	1.082613
C20	H37	1.082521
C20	C21	1.388341
C21	H38	1.082056
C22	H40	1.091432
C22	H41	1.091104
C22	H39	1.089665

Solvation input


CPCM Dielectric	-0.03499169Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02419589	Eh
Nuclear Repulsion	1762.81874809	Eh
Electronic Energy	-2777.84294398	Eh
One Electron Energy	-4885.07097732	Eh
Two Electron Energy	2107.22803335	Eh
Potential Energy	-2025.65948201	Eh
Kinetic Energy	1010.63528612	Eh
Virial Ratio	2.00434272
Dispersion correction	-0.019457932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84376	2.41580	-1.42796
y	4.72972	-5.21415	-0.48443
z	4.66091	-3.69244	0.96847
μ [Debye]			4.55519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02419589	Eh
Final Single Point Energy	-1015.04365382
CPCM Dielectric	-0.03499169	Eh
Nuclear Repulsion	1762.81874809	Eh
Dispersion correction	-0.019457932	Eh

Report data

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