Fenoxycarb_CONF42_octanol

Title:	Fenoxycarb_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351313
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_CONF42_octanol
O	-2.910863	-1.882806	-0.519357
O	2.131578	-0.170434	0.876706
O	-1.620383	2.133115	0.197984
O	-3.133959	0.985006	1.414613
N	-3.269036	1.118002	-0.854646
C	-3.698734	-1.243070	-1.508841
C	-4.265189	0.093298	-1.053591
C	-1.643257	-1.465842	-0.269825
C	0.922036	-0.654374	0.447143
C	-0.804021	-0.876118	-1.211405
C	-1.170563	-1.674889	1.022333
C	0.468328	-0.459956	-0.849028
C	0.109558	-1.283794	1.377019
C	3.259615	-0.389601	0.141224
C	-2.709273	1.374311	0.345263
C	4.239990	0.593333	0.195462
C	3.465435	-1.550929	-0.593580
C	-0.890228	2.504025	1.371442
C	5.431881	0.409868	-0.488337
C	4.660423	-1.715727	-1.279409
C	5.647826	-0.741802	-1.232350
C	-1.475427	3.720445	2.047884
H	-3.158638	-1.132150	-2.453515
H	-4.531652	-1.920437	-1.702385
H	-4.968133	0.428833	-1.818573
H	-4.837739	-0.032819	-0.135544
H	-1.128605	-0.702826	-2.228590
H	-1.816915	-2.137643	1.757498
H	1.093830	0.028315	-1.586202
H	0.463504	-1.440249	2.388415
H	-2.766927	1.432154	-1.671298
H	4.067064	1.492959	0.772901
H	2.709224	-2.324711	-0.631772
H	0.116967	2.713350	1.013585
H	-0.822461	1.662638	2.062250
H	6.192980	1.178119	-0.442577
H	4.818879	-2.620818	-1.850755
H	6.576685	-0.879632	-1.769625
H	-2.474230	3.531471	2.439088
H	-0.840193	4.005960	2.886773
H	-1.524952	4.569917	1.365740

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	1.357553
O1	C6	1.417421
O2	C14	1.364344
O2	C9	1.371756
O3	C15	1.335349
O3	C18	1.430980
O4	C15	1.214671
N5	C15	1.348633
N5	H31	1.008824
N5	C7	1.442885
C6	H23	1.093808
C6	C7	1.521185
C6	H24	1.090889
C7	H25	1.091747
C7	H26	1.089279
C8	C11	1.391694
C8	C10	1.392359
C9	C12	1.386978
C9	C13	1.385987
C10	C12	1.386860
C10	H27	1.081689
C11	H28	1.082765
C11	C13	1.384726
C12	H29	1.083091
C13	H30	1.082902
C14	C16	1.389329
C14	C17	1.389598
C16	H32	1.082897
C16	C19	1.386306
C17	H33	1.082614
C17	C20	1.387630
C18	C22	1.509871
C18	H34	1.089183
C18	H35	1.090752
C19	H36	1.082393
C19	C21	1.387995
C20	H37	1.082005
C20	C21	1.387699
C21	H38	1.081869
C22	H40	1.090310
C22	H41	1.090585
C22	H39	1.089201

Solvation input


CPCM Dielectric	-0.03406110Eh
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	-1015.02247984	Eh
Nuclear Repulsion	1811.42912498	Eh
Electronic Energy	-2826.45160482	Eh
One Electron Energy	-4981.70032417	Eh
Two Electron Energy	2155.24871935	Eh
Potential Energy	-2025.68867462	Eh
Kinetic Energy	1010.66619478	Eh
Virial Ratio	2.00431031
Dispersion correction	-0.021243062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84706	2.97349	0.12643
y	7.37431	-6.90638	0.46792
z	-1.44822	-0.70346	-2.15168
μ [Debye]			5.60619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02247984	Eh
Final Single Point Energy	-1015.0437229
CPCM Dielectric	-0.0340611	Eh
Nuclear Repulsion	1811.42912498	Eh
Dispersion correction	-0.021243062	Eh

Report data

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