terbinafine_CONF191_octanol

Title:	terbinafine_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433486
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_CONF191_octanol
N	-2.175938	-1.534076	0.049549
C	-1.980906	-0.238915	-0.574710
C	-1.837574	0.898668	0.407842
C	-1.860255	2.245621	-0.063806
C	-1.717877	3.312218	0.865470
C	4.714976	-2.548982	-0.336423
C	-1.715143	-2.616309	-0.793213
C	-1.652936	0.668101	1.746750
C	-2.007597	2.571711	-1.434637
C	-3.558517	-1.721797	0.442016
C	-1.541531	3.022810	2.238786
C	-1.505102	1.727229	2.665139
C	-1.746767	4.647477	0.401047
C	5.313183	-1.174058	-0.657242
C	5.061770	-3.539066	-1.454031
C	5.275672	-3.055598	0.997405
C	-0.229822	-2.761954	-0.861687
C	-2.024994	3.874322	-1.855558
C	-1.898184	4.926561	-0.929107
C	3.257613	-2.424976	-0.236107
C	0.648666	-2.150682	-0.062000
C	2.056452	-2.319192	-0.167694
H	-2.804239	-0.021699	-1.273124
H	-1.076426	-0.272255	-1.188967
H	-2.122015	-3.555949	-0.403633
H	-2.107508	-2.544560	-1.822023
H	-1.622018	-0.350469	2.109800
H	-2.103471	1.785412	-2.171365
H	-4.246888	-1.767787	-0.415477
H	-3.888123	-0.902378	1.081129
H	-3.669315	-2.645334	1.011583
H	-1.432587	3.841160	2.940409
H	-1.364032	1.501279	3.714503
H	-1.643545	5.450905	1.120960
H	4.935454	-0.786909	-1.604607
H	6.399983	-1.246748	-0.732428
H	5.078603	-0.447087	0.121408
H	4.648774	-4.528141	-1.251212
H	4.675232	-3.203301	-2.417208
H	6.145292	-3.639017	-1.542984
H	4.869421	-4.034830	1.253764
H	6.361766	-3.147608	0.934428
H	5.043928	-2.369498	1.813081
H	0.130681	-3.440452	-1.628439
H	-2.136781	4.097906	-2.908791
H	-1.917697	5.952634	-1.273073
H	0.299314	-1.474837	0.712656

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	C10	1.449412
N1	C2	1.450923
N1	C7	1.447000
C2	H23	1.101291
C2	C3	1.509983
C2	H24	1.093850
C3	C8	1.371104
C3	C4	1.427322
C4	C5	1.421779
C4	C9	1.416765
C5	C11	1.414515
C5	C13	1.414016
C6	C20	1.466065
C6	C16	1.533016
C6	C15	1.532834
C6	C14	1.533360
C7	H25	1.095555
C7	H26	1.103426
C7	C17	1.494015
C8	H27	1.081779
C8	C12	1.409626
C9	C18	1.369041
C9	H28	1.081770
C10	H30	1.090208
C10	H31	1.090689
C10	H29	1.100574
C11	H32	1.083439
C11	C12	1.364417
C12	H33	1.082644
C13	C19	1.367525
C13	H34	1.083709
C14	H35	1.090901
C14	H36	1.091820
C14	H37	1.090784
C15	H39	1.090807
C15	H40	1.091752
C15	H38	1.090858
C16	H43	1.090764
C16	H41	1.090713
C16	H42	1.091802
C17	H44	1.085463
C17	C21	1.335999
C18	C19	1.407693
C18	H45	1.082491
C19	H46	1.082367
C20	C22	1.207749
C21	H47	1.085774
C21	C22	1.421769

Solvation input


CPCM Dielectric	-0.01861616Eh
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	-870.04376779	Eh
Nuclear Repulsion	1626.58125107	Eh
Electronic Energy	-2496.62501886	Eh
One Electron Energy	-4405.84769635	Eh
Two Electron Energy	1909.22267750	Eh
Potential Energy	-1735.89297532	Eh
Kinetic Energy	865.84920753	Eh
Virial Ratio	2.00484445
Dispersion correction	-0.019476325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52664	-15.83438	-0.30773
y	-16.72311	16.44875	-0.27436
z	-3.65616	3.09921	-0.55696
μ [Debye]			1.76133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04376779	Eh
Final Single Point Energy	-870.06324411
CPCM Dielectric	-0.01861616	Eh
Nuclear Repulsion	1626.58125107	Eh
Dispersion correction	-0.019476325	Eh

Report data

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