tolprocarb_CONF13_octanol

Title:	tolprocarb_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399855
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF13_octanol
F	-0.794746	-3.916439	-1.228333
F	0.058051	-3.760852	0.737836
F	-2.074371	-3.989969	0.506030
O	-0.005983	-1.295970	-0.558993
O	0.730310	-0.830910	1.527132
O	0.537249	2.049224	-1.920617
N	1.987052	-0.370410	-0.318471
N	1.157862	2.232068	0.242533
C	2.944739	0.514639	0.314114
C	4.369143	0.187953	-0.149027
C	2.561982	1.981038	0.032822
C	4.739625	-1.249801	0.194371
C	5.385071	1.150073	0.459307
C	0.901636	-0.823416	0.326703
C	0.238680	2.163327	-0.736424
C	-1.190800	2.238558	-0.315512
C	-1.635286	1.821361	0.938894
C	-2.131152	2.679155	-1.243077
C	-3.926937	2.311244	0.335578
C	-1.174934	-1.899216	-0.053366
C	-2.983268	1.856228	1.254307
C	-3.476316	2.724328	-0.916370
C	-5.379172	2.362912	0.697589
C	-0.990537	-3.400115	-0.009241
H	2.886085	0.339348	1.390969
H	4.401689	0.304238	-1.239899
H	3.126745	2.642253	0.688763
H	2.821845	2.245984	-0.993214
H	4.718596	-1.414040	1.274875
H	4.064584	-1.972741	-0.264013
H	5.748365	-1.479931	-0.152360
H	5.252422	2.178141	0.120893
H	5.330258	1.147030	1.551180
H	6.398979	0.855317	0.184102
H	1.959197	-0.365760	-1.329470
H	0.857995	2.388615	1.191004
H	-0.945911	1.431901	1.677465
H	-1.811364	2.993324	-2.228500
H	-1.987950	-1.657998	-0.739185
H	-1.446260	-1.532404	0.937286
H	-3.306677	1.514127	2.230430
H	-4.189567	3.078457	-1.651238
H	-5.593246	3.225154	1.333018
H	-6.012994	2.442529	-0.184851
H	-5.683174	1.474967	1.252704

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.338324
F2	C24	1.337083
F3	C24	1.337209
O4	C20	1.409259
O4	C14	1.353343
O5	C14	1.212616
O6	C15	1.226571
N7	C9	1.449358
N7	H35	1.011393
N7	C14	1.341489
N8	C15	1.344611
N8	H36	1.006988
N8	C11	1.441717
C9	C11	1.541413
C9	C10	1.533020
C9	H25	1.092604
C10	C12	1.523915
C10	H26	1.097535
C10	C13	1.525731
C11	H28	1.091089
C11	H27	1.089230
C12	H29	1.093117
C12	H30	1.090155
C12	H31	1.091210
C13	H33	1.093252
C13	H32	1.090433
C13	H34	1.091159
C15	C16	1.492059
C16	C17	1.394688
C16	C18	1.392395
C17	C21	1.384831
C17	H37	1.082776
C18	H38	1.082601
C18	C22	1.385007
C19	C21	1.393418
C19	C23	1.497567
C19	C22	1.393223
C20	C24	1.512828
C20	H39	1.090655
C20	H40	1.090670
C21	H41	1.083717
C22	H42	1.083589
C23	H44	1.089390
C23	H43	1.092272
C23	H45	1.090420

Solvation input


CPCM Dielectric	-0.03666010Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31937459	Eh
Nuclear Repulsion	2238.11764984	Eh
Electronic Energy	-3495.43702444	Eh
One Electron Energy	-6171.98185283	Eh
Two Electron Energy	2676.54482839	Eh
Potential Energy	-2509.50943538	Eh
Kinetic Energy	1252.19006078	Eh
Virial Ratio	2.00409627
Dispersion correction	-0.023448763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88280	-17.96190	-0.07910
y	29.49219	-28.02053	1.47166
z	4.57829	-3.66724	0.91106
μ [Debye]			4.40405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31937459	Eh
Final Single Point Energy	-1257.34282336
CPCM Dielectric	-0.0366601	Eh
Nuclear Repulsion	2238.11764984	Eh
Dispersion correction	-0.023448763	Eh

Report data

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