terbinafine_CONF60_octanol

Title:	terbinafine_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433447
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF60_octanol
N	-2.933773	-1.679566	0.549916
C	-2.376578	-0.657643	1.424401
C	-2.385044	0.714872	0.795098
C	-1.212339	1.517702	0.671266
C	-1.310451	2.787615	0.032004
C	4.210710	-1.633337	-0.668601
C	-2.232080	-1.808680	-0.720862
C	-3.578950	1.201746	0.320088
C	0.065259	1.116269	1.141377
C	-3.062046	-2.938408	1.253045
C	-2.561425	3.239802	-0.441237
C	-3.675669	2.462495	-0.293635
C	-0.149346	3.582132	-0.128957
C	4.675346	-0.503345	0.258407
C	4.913890	-1.513615	-2.024893
C	4.532743	-2.991046	-0.035599
C	-0.759558	-2.070838	-0.611507
C	1.168886	1.904793	0.969126
C	1.065704	3.152515	0.322907
C	2.761581	-1.524938	-0.859133
C	0.161699	-1.253904	-1.129888
C	1.564681	-1.434348	-0.990881
H	-1.373518	-0.928001	1.775122
H	-3.000083	-0.628142	2.323304
H	-2.711432	-2.623396	-1.272505
H	-2.392036	-0.902840	-1.311440
H	-4.470490	0.593451	0.412035
H	0.185035	0.166979	1.642920
H	-3.721678	-2.814400	2.114146
H	-2.114350	-3.350983	1.628114
H	-3.514126	-3.685864	0.599186
H	-2.623144	4.209935	-0.919892
H	-4.636502	2.810160	-0.651042
H	-0.242523	4.542216	-0.622722
H	4.458015	0.476171	-0.169901
H	5.753754	-0.568240	0.416584
H	4.189098	-0.563940	1.233061
H	4.703447	-0.554329	-2.499886
H	5.994772	-1.593603	-1.893660
H	4.599402	-2.304188	-2.707416
H	4.205505	-3.813320	-0.673436
H	5.609818	-3.088787	0.113280
H	4.047534	-3.103294	0.934877
H	-0.439161	-2.950379	-0.060694
H	2.130875	1.565653	1.331878
H	1.947574	3.765760	0.189727
H	-0.156871	-0.372765	-1.680980

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.455856
N1	C10	1.447594
N1	C7	1.457368
C2	H24	1.094374
C2	C3	1.509931
C2	H23	1.096462
C3	C4	1.426572
C3	C8	1.374079
C4	C5	1.425118
C4	C9	1.419299
C5	C11	1.411866
C5	C13	1.416097
C6	C20	1.465615
C6	C16	1.532244
C6	C15	1.532424
C6	C14	1.533660
C7	C17	1.499669
C7	H26	1.093121
C7	H25	1.094464
C8	H27	1.083199
C8	C12	1.405524
C9	C18	1.367272
C9	H28	1.080298
C10	H30	1.099556
C10	H29	1.091782
C10	H31	1.091145
C11	H32	1.083549
C11	C12	1.366577
C12	H33	1.082502
C13	C19	1.365686
C13	H34	1.083627
C14	H36	1.091877
C14	H35	1.090932
C14	H37	1.090898
C15	H40	1.090755
C15	H39	1.091754
C15	H38	1.090933
C16	H42	1.091700
C16	H43	1.090803
C16	H41	1.090897
C17	H44	1.086113
C17	C21	1.335969
C18	C19	1.408920
C18	H45	1.082602
C19	H46	1.082359
C20	C22	1.207532
C21	H47	1.087012
C21	C22	1.421352

Solvation input


CPCM Dielectric	-0.01845171Eh
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	-870.04046311	Eh
Nuclear Repulsion	1710.20316057	Eh
Electronic Energy	-2580.24362368	Eh
One Electron Energy	-4573.13886544	Eh
Two Electron Energy	1992.89524176	Eh
Potential Energy	-1735.90009083	Eh
Kinetic Energy	865.85962772	Eh
Virial Ratio	2.00482854
Dispersion correction	-0.023189927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.61512	-15.17916	0.43596
y	-14.82359	14.47993	-0.34366
z	0.29150	-0.03656	0.25493
μ [Debye]			1.55268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04046311	Eh
Final Single Point Energy	-870.06365304
CPCM Dielectric	-0.01845171	Eh
Nuclear Repulsion	1710.20316057	Eh
Dispersion correction	-0.023189927	Eh

Report data

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