terbinafine_CONF24_octanol

Title:	terbinafine_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433471
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_CONF24_octanol
N	-3.361428	-1.445896	-0.412860
C	-3.343917	-0.023861	-0.095697
C	-2.083988	0.674618	-0.550245
C	-1.199956	1.349495	0.341090
C	-0.015241	1.943117	-0.180682
C	3.810223	-0.912597	-0.318339
C	-2.424799	-2.213646	0.394276
C	-1.781913	0.642230	-1.889574
C	-1.413783	1.429639	1.740091
C	-4.704844	-1.970781	-0.271054
C	0.255783	1.870341	-1.565068
C	-0.616186	1.236074	-2.403916
C	0.893711	2.580219	0.697412
C	3.921995	-1.228210	-1.814096
C	4.821721	-1.752386	0.468807
C	4.079699	0.578699	-0.086004
C	-1.000959	-1.991577	0.004026
C	-0.513431	2.046896	2.565210
C	0.655911	2.631023	2.041746
C	2.452630	-1.231355	0.133657
C	-0.024006	-1.712949	0.870601
C	1.321181	-1.477176	0.476508
H	-3.538252	0.141580	0.972060
H	-4.186315	0.434643	-0.620377
H	-2.553988	-2.030257	1.474014
H	-2.654388	-3.272385	0.233072
H	-2.451045	0.129661	-2.570123
H	-2.301581	0.997167	2.179122
H	-5.388474	-1.429052	-0.926326
H	-5.102279	-1.902947	0.753225
H	-4.730008	-3.020535	-0.566708
H	1.162594	2.322953	-1.948640
H	-0.412804	1.181847	-3.465810
H	1.790727	3.025365	0.283586
H	4.924985	-0.990077	-2.173869
H	3.207808	-0.643485	-2.395906
H	3.735053	-2.284194	-2.013681
H	4.766961	-1.542149	1.537848
H	4.649327	-2.819916	0.325560
H	5.836370	-1.527918	0.133710
H	5.094957	0.828696	-0.401075
H	3.389620	1.199213	-0.659398
H	3.979483	0.844147	0.967291
H	-0.767884	-2.091916	-1.051094
H	-0.703085	2.088371	3.630225
H	1.361316	3.115016	2.704852
H	-0.252966	-1.602872	1.926930

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	1.457080
N1	C10	1.449269
N1	C7	1.455398
C2	C3	1.510599
C2	H24	1.093229
C2	H23	1.097835
C3	C4	1.425289
C3	C8	1.373354
C4	C9	1.417515
C4	C5	1.424143
C5	C11	1.412542
C5	C13	1.415324
C6	C14	1.532773
C6	C20	1.465935
C6	C15	1.532310
C6	C16	1.533154
C7	H25	1.102794
C7	C17	1.492960
C7	H26	1.095274
C8	H27	1.083334
C8	C12	1.405745
C9	C18	1.368379
C9	H28	1.080725
C10	H29	1.090964
C10	H31	1.090884
C10	H30	1.100774
C11	H32	1.083647
C11	C12	1.366122
C12	H33	1.082554
C13	C19	1.366149
C13	H34	1.083533
C14	H36	1.091086
C14	H35	1.091848
C14	H37	1.090818
C15	H40	1.091874
C15	H39	1.090807
C15	H38	1.090893
C16	H43	1.090842
C16	H42	1.090884
C16	H41	1.092024
C17	H44	1.085205
C17	C21	1.335299
C18	H45	1.082564
C18	C19	1.408041
C19	H46	1.082384
C20	C22	1.207539
C21	H47	1.086449
C21	C22	1.421417

Solvation input


CPCM Dielectric	-0.02108793Eh
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	-870.03948638	Eh
Nuclear Repulsion	1767.07585644	Eh
Electronic Energy	-2637.11534282	Eh
One Electron Energy	-4687.46776174	Eh
Two Electron Energy	2050.35241892	Eh
Potential Energy	-1735.91048539	Eh
Kinetic Energy	865.87099900	Eh
Virial Ratio	2.00481421
Dispersion correction	-0.025386348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.37419	-8.67807	-0.30388
y	-8.34763	8.33330	-0.01433
z	-1.50953	1.68849	0.17896
μ [Debye]			0.89714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03948638	Eh
Final Single Point Energy	-870.06487273
CPCM Dielectric	-0.02108793	Eh
Nuclear Repulsion	1767.07585644	Eh
Dispersion correction	-0.025386348	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License