terbinafine_CONF53_octanol

Title:	terbinafine_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465901
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_CONF53_octanol
N	1.080597	-0.581462	0.691534
C	2.286158	-0.141410	1.480321
C	3.091647	0.881106	0.740103
C	2.620953	2.220356	0.601255
C	3.384381	3.132489	-0.176532
C	-5.426449	-2.956859	-1.217093
C	0.142686	-1.397189	1.537873
C	4.283506	0.514576	0.169255
C	1.426489	2.689776	1.200629
C	1.454992	-1.295827	-0.552176
C	4.604362	2.707863	-0.752314
C	5.052411	1.430495	-0.572989
C	2.915463	4.454086	-0.357311
C	-5.566509	-1.836844	-2.254374
C	-6.502956	-2.796173	-0.137239
C	-5.569203	-4.321486	-1.899614
C	-1.196203	-1.505858	0.899295
C	1.001611	3.977498	1.012669
C	1.745412	4.867907	0.215998
C	-4.103969	-2.864724	-0.593679
C	-1.725904	-2.665888	0.502714
C	-3.015114	-2.771547	-0.081490
H	2.871259	-1.038190	1.680221
H	1.917412	0.236308	2.433272
H	0.612750	-2.367253	1.698372
H	0.063884	-0.884178	2.497187
H	4.637836	-0.502942	0.282778
H	0.839529	2.042642	1.840884
H	2.006896	-2.194559	-0.287419
H	2.069056	-0.650077	-1.171838
H	0.553603	-1.560454	-1.096758
H	5.180413	3.415039	-1.336940
H	5.990313	1.111550	-1.007670
H	3.501852	5.136883	-0.960301
H	-4.804021	-1.914191	-3.030577
H	-5.480283	-0.852912	-1.791453
H	-6.544079	-1.897745	-2.735996
H	-6.417091	-1.834846	0.370752
H	-7.493687	-2.848645	-0.592562
H	-6.436310	-3.584062	0.614090
H	-4.816027	-4.459471	-2.676480
H	-5.470516	-5.137895	-1.183091
H	-6.552289	-4.402037	-2.367100
H	-1.758366	-0.584013	0.787397
H	0.088323	4.315407	1.484944
H	1.392886	5.880262	0.068649
H	-1.162351	-3.587018	0.623782
H	0.572360	0.262816	0.411332

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	1.506389
N1	C10	1.482330
N1	H48	1.024511
N1	C7	1.503788
C2	C3	1.497423
C2	H23	1.089274
C2	H24	1.089385
C3	C8	1.371401
C3	C4	1.426332
C4	C9	1.416456
C4	C5	1.421183
C5	C13	1.413925
C5	C11	1.414279
C6	C20	1.464953
C6	C16	1.532456
C6	C15	1.533223
C6	C14	1.532972
C7	H25	1.089837
C7	H26	1.090722
C7	C17	1.487352
C8	C12	1.407497
C8	H27	1.083411
C9	C18	1.368970
C9	H28	1.083158
C10	H30	1.085379
C10	H29	1.087388
C10	H31	1.085863
C11	C12	1.365494
C11	H32	1.083384
C12	H33	1.081820
C13	H34	1.083356
C13	C19	1.367096
C14	H35	1.090808
C14	H36	1.090804
C14	H37	1.091472
C15	H39	1.091614
C15	H40	1.090736
C15	H38	1.090677
C16	H43	1.091554
C16	H42	1.090719
C16	H41	1.090795
C17	H44	1.085517
C17	C21	1.335488
C18	C19	1.407392
C18	H45	1.082276
C19	H46	1.082058
C20	C22	1.206907
C21	C22	1.419338
C21	H47	1.086614

Solvation input


CPCM Dielectric	-0.09683400Eh
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	-870.50799198	Eh
Nuclear Repulsion	1610.09435206	Eh
Electronic Energy	-2480.60234404	Eh
One Electron Energy	-4351.46527754	Eh
Two Electron Energy	1870.86293350	Eh
Potential Energy	-1736.71202819	Eh
Kinetic Energy	866.20403621	Eh
Virial Ratio	2.00496876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.20412	24.98118	1.77706
y	-16.93853	16.00507	-0.93346
z	-5.21919	6.18799	0.96880
μ [Debye]			5.66533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50799198	Eh
Dispersion correction	-0.02032473	Eh
Final Single Point Energy	-870.52831671	Eh
CPCM Dielectric	-0.096834	Eh
Nuclear Repulsion	1610.09435206	Eh

Report data

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