Fenoxycarb_CONF93_octanol

Title:	Fenoxycarb_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351289
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_CONF93_octanol
O	-2.721430	-2.097312	-0.335929
O	2.236229	0.311381	-0.408261
O	-1.855905	2.018495	0.861632
O	-3.481863	1.866327	-0.698156
N	-3.359589	0.411428	1.039014
C	-3.885965	-1.344206	-0.645197
C	-4.351280	-0.513341	0.541254
C	-1.509092	-1.482292	-0.392189
C	1.031493	-0.342912	-0.398221
C	-0.610660	-1.751293	0.636699
C	-1.117331	-0.650180	-1.435962
C	0.654082	-1.186810	0.638354
C	0.149973	-0.084047	-1.435363
C	3.395671	-0.356900	-0.140979
C	-2.941081	1.465736	0.314458
C	4.411760	0.380704	0.455195
C	3.601140	-1.687989	-0.485892
C	-1.259678	3.138745	0.199648
C	5.638699	-0.215710	0.702007
C	4.832303	-2.273503	-0.223289
C	5.855075	-1.546570	0.370181
C	-1.891757	4.447711	0.612873
H	-3.741180	-0.718714	-1.528064
H	-4.663176	-2.068199	-0.893588
H	-5.261941	0.017323	0.255822
H	-4.617133	-1.170420	1.368537
H	-0.911083	-2.399514	1.450704
H	-1.779512	-0.440755	-2.265578
H	1.330830	-1.396254	1.457626
H	0.449732	0.565347	-2.248509
H	-2.779575	0.108887	1.806000
H	4.239062	1.417347	0.717158
H	2.819297	-2.268005	-0.959820
H	-1.297751	3.007618	-0.882868
H	-0.211628	3.108712	0.496717
H	6.427033	0.365220	1.163451
H	4.990990	-3.309756	-0.493461
H	6.812136	-2.010763	0.568688
H	-1.348195	5.271414	0.147893
H	-2.932880	4.518572	0.297418
H	-1.846142	4.589219	1.693349

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	1.360580
O1	C6	1.420900
O2	C14	1.364678
O2	C9	1.370981
O3	C15	1.335121
O3	C18	1.431317
O4	C15	1.215856
N5	C15	1.345992
N5	C7	1.444442
N5	H31	1.008075
C6	H23	1.091630
C6	H24	1.090835
C6	C7	1.521355
C7	H25	1.091961
C7	H26	1.089416
C8	C11	1.391168
C8	C10	1.392175
C9	C13	1.385551
C9	C12	1.388917
C10	C12	1.384997
C10	H27	1.083074
C11	C13	1.388008
C11	H28	1.081945
C12	H29	1.083080
C13	H30	1.082947
C14	C16	1.389935
C14	C17	1.390317
C16	C19	1.386364
C16	H32	1.083087
C17	C20	1.388362
C17	H33	1.082730
C18	H34	1.091093
C18	C22	1.511182
C18	H35	1.089753
C19	H36	1.082534
C19	C21	1.388566
C20	C21	1.388056
C20	H37	1.082587
C21	H38	1.082056
C22	H40	1.090170
C22	H41	1.090657
C22	H39	1.090941

Solvation input


CPCM Dielectric	-0.02928074Eh
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	-1015.02379363	Eh
Nuclear Repulsion	1785.29021608	Eh
Electronic Energy	-2800.31400971	Eh
One Electron Energy	-4929.08930849	Eh
Two Electron Energy	2128.77529878	Eh
Potential Energy	-2025.65895143	Eh
Kinetic Energy	1010.63515780	Eh
Virial Ratio	2.00434245
Dispersion correction	-0.020422678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.13467	4.27338	0.13871
y	6.86473	-7.36021	-0.49548
z	2.06388	-1.13944	0.92444
μ [Debye]			2.68918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02379363	Eh
Final Single Point Energy	-1015.04421631
CPCM Dielectric	-0.02928074	Eh
Nuclear Repulsion	1785.29021608	Eh
Dispersion correction	-0.020422678	Eh

Report data

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