Fenoxycarb_CONF3_octanol

Title:	Fenoxycarb_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351339
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_CONF3_octanol
O	-3.180689	-1.360089	0.787431
O	2.244061	-2.012009	0.132056
O	-2.089356	2.719611	0.054418
O	-1.165533	1.122128	-1.241698
N	-3.370556	1.080311	-0.681792
C	-4.062860	-1.267474	-0.315791
C	-3.697421	-0.172269	-1.312583
C	-1.859747	-1.568646	0.576394
C	0.888820	-1.853717	0.290428
C	-0.993742	-1.059395	1.542537
C	-1.339512	-2.255661	-0.513877
C	0.373527	-1.207119	1.406699
C	0.036265	-2.382037	-0.661247
C	3.026312	-0.898298	0.026580
C	-2.126521	1.593182	-0.664126
C	4.367452	-1.047143	0.362108
C	2.545106	0.327460	-0.420829
C	-0.829035	3.384498	0.201902
C	5.225677	0.035845	0.250790
C	3.416248	1.404499	-0.516996
C	4.756033	1.269124	-0.182683
C	-0.003098	2.806278	1.327715
H	-4.158950	-2.220252	-0.847871
H	-5.035177	-1.055016	0.130378
H	-2.862559	-0.467465	-1.944151
H	-4.555443	-0.044411	-1.977139
H	-1.398407	-0.535677	2.399863
H	-1.984161	-2.682473	-1.271223
H	1.035831	-0.804137	2.163272
H	0.439535	-2.895975	-1.524827
H	-4.089578	1.549783	-0.152006
H	4.732274	-2.006649	0.707445
H	1.506806	0.453788	-0.699258
H	-1.089788	4.420365	0.417112
H	-0.276930	3.372818	-0.738964
H	6.268676	-0.086332	0.513836
H	3.035759	2.357021	-0.863734
H	5.427767	2.113784	-0.260471
H	-0.546942	2.830526	2.272972
H	0.304197	1.779213	1.132071
H	0.901771	3.403216	1.450799

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	1.353854
O1	C6	1.415592
O2	C9	1.373614
O2	C14	1.365062
O3	C18	1.432562
O3	C15	1.336611
O4	C15	1.216133
N5	C7	1.440033
N5	H31	1.008994
N5	C15	1.345724
C6	C7	1.525324
C6	H24	1.090690
C6	H23	1.095504
C7	H26	1.092787
C7	H25	1.087664
C8	C10	1.393820
C8	C11	1.389721
C9	C13	1.382627
C9	C12	1.389128
C10	H27	1.083071
C10	C12	1.381919
C11	H28	1.082273
C11	C13	1.389407
C12	H29	1.083256
C13	H30	1.082834
C14	C16	1.390464
C14	C17	1.390761
C16	C19	1.386292
C16	H32	1.083053
C17	H33	1.082381
C17	C20	1.388578
C18	H35	1.090956
C18	H34	1.089646
C18	C22	1.511279
C19	C21	1.389043
C19	H36	1.082574
C20	H37	1.082727
C20	C21	1.387485
C21	H38	1.082002
C22	H41	1.090996
C22	H40	1.089757
C22	H39	1.090809

Solvation input


CPCM Dielectric	-0.03255685Eh
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	-1015.02361630	Eh
Nuclear Repulsion	1833.53824815	Eh
Electronic Energy	-2848.56186445	Eh
One Electron Energy	-5026.44668617	Eh
Two Electron Energy	2177.88482172	Eh
Potential Energy	-2025.66984066	Eh
Kinetic Energy	1010.64622436	Eh
Virial Ratio	2.00433128
Dispersion correction	-0.022267596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28998	0.52821	-1.76178
y	9.05833	-8.16209	0.89624
z	0.61504	-0.59688	0.01816
μ [Debye]			5.02443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0236163	Eh
Final Single Point Energy	-1015.0458839
CPCM Dielectric	-0.03255685	Eh
Nuclear Repulsion	1833.53824815	Eh
Dispersion correction	-0.022267596	Eh

Report data

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