terbinafine_CONF72_octanol

Title:	terbinafine_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465907
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF72_octanol
N	2.092757	-1.198263	-0.488043
C	3.271294	-0.389396	-0.015951
C	2.875934	0.760911	0.858767
C	2.207669	1.903890	0.329005
C	1.797058	2.927562	1.226251
C	-4.882788	-2.287599	-1.145497
C	1.274662	-1.760306	0.640549
C	3.150297	0.694903	2.201398
C	1.930913	2.074785	-1.049481
C	2.537590	-2.252587	-1.431107
C	2.093651	2.811210	2.604111
C	2.769376	1.725014	3.080963
C	1.103704	4.054026	0.727245
C	-4.829344	-2.506962	-2.662125
C	-5.793443	-1.098372	-0.821755
C	-5.407781	-3.551683	-0.455050
C	-0.055495	-2.231698	0.155295
C	1.262399	3.179925	-1.503372
C	0.834083	4.176861	-0.607189
C	-3.531134	-2.002023	-0.659899
C	-1.120950	-1.426024	0.203234
C	-2.414451	-1.769318	-0.264642
H	3.797071	-0.066731	-0.914865
H	3.922502	-1.078399	0.520648
H	1.865717	-2.558159	1.089582
H	1.149402	-0.966381	1.373505
H	3.663134	-0.173231	2.597824
H	2.268237	1.346088	-1.776161
H	1.673611	-2.787977	-1.813909
H	3.198076	-2.938507	-0.906923
H	3.066190	-1.787632	-2.258693
H	1.779888	3.601519	3.275286
H	3.003752	1.641793	4.133787
H	0.792211	4.823723	1.422981
H	-4.182858	-3.346180	-2.921632
H	-4.459397	-1.621060	-3.179848
H	-5.830034	-2.723530	-3.040322
H	-5.846220	-0.917539	0.252621
H	-5.439999	-0.185060	-1.302082
H	-6.805460	-1.296214	-1.179473
H	-4.777517	-4.415091	-0.671839
H	-5.450300	-3.426422	0.627630
H	-6.416517	-3.774050	-0.807639
H	-0.137419	-3.233820	-0.247897
H	1.064398	3.289916	-2.561662
H	0.301860	5.042295	-0.979411
H	-1.012905	-0.427541	0.620743
H	1.473503	-0.573199	-1.011372

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.505352
N1	C7	1.502961
N1	C10	1.482850
N1	H48	1.023745
C2	H23	1.090230
C2	H24	1.089374
C2	C3	1.498215
C3	C4	1.426053
C3	C8	1.371966
C4	C5	1.421814
C4	C9	1.416341
C5	C11	1.414215
C5	C13	1.413743
C6	C20	1.464352
C6	C14	1.533342
C6	C16	1.533050
C6	C15	1.532437
C7	H26	1.087764
C7	H25	1.089746
C7	C17	1.492313
C8	C12	1.407076
C8	H27	1.083426
C9	C18	1.369037
C9	H28	1.082982
C10	H31	1.086508
C10	H30	1.086967
C10	H29	1.086112
C11	C12	1.365216
C11	H32	1.083287
C12	H33	1.081802
C13	C19	1.366930
C13	H34	1.083287
C14	H36	1.090743
C14	H35	1.090676
C14	H37	1.091474
C15	H39	1.090768
C15	H40	1.091459
C15	H38	1.090766
C16	H42	1.090731
C16	H43	1.091474
C16	H41	1.090735
C17	H44	1.083293
C17	C21	1.336639
C18	C19	1.407295
C18	H45	1.082257
C19	H46	1.082029
C20	C22	1.207212
C21	H47	1.087638
C21	C22	1.417711

Solvation input


CPCM Dielectric	-0.09584155Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50663039	Eh
Nuclear Repulsion	1655.94970394	Eh
Electronic Energy	-2526.45633432	Eh
One Electron Energy	-4443.24040319	Eh
Two Electron Energy	1916.78406886	Eh
Potential Energy	-1736.71414625	Eh
Kinetic Energy	866.20751587	Eh
Virial Ratio	2.00496315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.31433	19.63251	3.31817
y	-17.49008	15.54730	-1.94278
z	-9.09569	8.28942	-0.80627
μ [Debye]			9.98597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50663039	Eh
Dispersion correction	-0.02094804	Eh
Final Single Point Energy	-870.52757843	Eh
CPCM Dielectric	-0.09584155	Eh
Nuclear Repulsion	1655.94970394	Eh

Report data

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