Fenoxycarb_CONF8_octanol

Title:	Fenoxycarb_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351297
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_CONF8_octanol
O	-3.236055	-1.644873	0.154597
O	2.195388	-1.505469	1.067731
O	-1.054629	2.051935	-0.556912
O	-2.969355	1.919622	0.628290
N	-2.712447	0.831331	-1.352583
C	-3.819162	-1.366641	-1.107312
C	-3.968958	0.125272	-1.345096
C	-1.887514	-1.608447	0.299506
C	0.849974	-1.531086	0.791250
C	-1.403506	-1.171547	1.528735
C	-0.986166	-2.033085	-0.674930
C	-0.039783	-1.132172	1.774107
C	0.376625	-1.993990	-0.427260
C	3.023422	-0.719426	0.321909
C	-2.301098	1.617718	-0.341244
C	2.579274	0.318111	-0.491198
C	4.384007	-0.989494	0.432472
C	-0.523469	3.041226	0.334001
C	3.508435	1.074819	-1.194012
C	5.296968	-0.221516	-0.271900
C	4.866571	0.812635	-1.093715
C	0.003653	2.469666	1.629069
H	-3.269281	-1.835088	-1.927120
H	-4.810802	-1.821359	-1.092924
H	-4.471801	0.264041	-2.305353
H	-4.613360	0.563198	-0.584798
H	-2.099141	-0.849054	2.293147
H	-1.323248	-2.404896	-1.633037
H	0.328127	-0.779005	2.729158
H	1.066652	-2.327571	-1.192616
H	-2.059321	0.629604	-2.094820
H	1.526136	0.549225	-0.585591
H	4.720283	-1.798589	1.069139
H	-1.268785	3.816584	0.521714
H	0.289277	3.499002	-0.229400
H	3.156613	1.881338	-1.824781
H	6.353354	-0.439779	-0.180537
H	5.581740	1.406964	-1.646909
H	0.780038	1.725361	1.452014
H	0.451538	3.278361	2.209385
H	-0.779015	2.021886	2.239447

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	1.356793
O1	C6	1.417689
O2	C9	1.373767
O2	C14	1.363728
O3	C15	1.337439
O3	C18	1.433371
O4	C15	1.215611
N5	C15	1.345518
N5	H31	1.009051
N5	C7	1.441317
C6	H23	1.092656
C6	C7	1.518152
C6	H24	1.091020
C7	H25	1.092795
C7	H26	1.088617
C8	C11	1.393654
C8	C10	1.391456
C9	C12	1.384488
C9	C13	1.386761
C10	C12	1.386181
C10	H27	1.082698
C11	H28	1.081590
C11	C13	1.385665
C12	H29	1.082685
C13	H30	1.083136
C14	C16	1.391004
C14	C17	1.391529
C16	H32	1.082323
C16	C19	1.389206
C17	H33	1.083079
C17	C20	1.385434
C18	H34	1.091747
C18	H35	1.089741
C18	C22	1.510543
C19	C21	1.386843
C19	H36	1.082645
C20	H37	1.082561
C20	C21	1.389277
C21	H38	1.081997
C22	H40	1.091492
C22	H39	1.090006
C22	H41	1.088870

Solvation input


CPCM Dielectric	-0.03347218Eh
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	-1015.02312416	Eh
Nuclear Repulsion	1838.23310528	Eh
Electronic Energy	-2853.25622944	Eh
One Electron Energy	-5034.88249407	Eh
Two Electron Energy	2181.62626463	Eh
Potential Energy	-2025.66980461	Eh
Kinetic Energy	1010.64668045	Eh
Virial Ratio	2.00433034
Dispersion correction	-0.022539645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51270	0.66465	0.15195
y	7.38650	-7.34451	0.04199
z	-2.65474	0.49953	-2.15522
μ [Debye]			5.49276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02312416	Eh
Final Single Point Energy	-1015.0456638
CPCM Dielectric	-0.03347218	Eh
Nuclear Repulsion	1838.23310528	Eh
Dispersion correction	-0.022539645	Eh

Report data

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