terbinafine_CONF120_octanol

Title:	terbinafine_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466881
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_CONF120_octanol
N	2.780353	-1.728083	0.130941
C	2.309882	-0.900982	1.293352
C	2.445829	0.574095	1.039799
C	1.319908	1.444958	0.958170
C	1.547736	2.820053	0.665906
C	-4.381514	-1.688301	-1.032552
C	2.031841	-1.484147	-1.150550
C	3.712217	1.085718	0.891060
C	-0.018018	1.026700	1.168572
C	2.826658	-3.165462	0.500033
C	2.867254	3.292794	0.490371
C	3.931248	2.444992	0.610308
C	0.448476	3.704592	0.560495
C	-4.987352	-0.615161	-0.119971
C	-4.599434	-3.076403	-0.420237
C	-5.034148	-1.622861	-2.418124
C	0.590291	-1.837961	-1.059910
C	-1.059807	1.906901	1.063226
C	-0.829508	3.260212	0.748300
C	-2.944034	-1.437776	-1.161368
C	-0.369649	-0.944678	-1.313812
C	-1.757277	-1.233674	-1.246083
H	2.932448	-1.201865	2.135577
H	1.294847	-1.219804	1.511228
H	2.172570	-0.436173	-1.411161
H	2.543628	-2.088239	-1.901655
H	4.572282	0.432139	0.992854
H	-0.238829	-0.000374	1.421768
H	3.165547	-3.740573	-0.357480
H	1.840476	-3.499669	0.808187
H	3.524100	-3.291031	1.323764
H	3.022647	4.342196	0.269882
H	4.942853	2.810719	0.494391
H	0.640538	4.745519	0.328956
H	-4.537836	-0.638001	0.873879
H	-6.059888	-0.785172	-0.007740
H	-4.846629	0.384840	-0.532524
H	-4.173485	-3.860087	-1.048318
H	-4.146759	-3.151816	0.569316
H	-5.668042	-3.273502	-0.315968
H	-4.899329	-0.642918	-2.877827
H	-4.617630	-2.372853	-3.091757
H	-6.106156	-1.808973	-2.331282
H	0.327116	-2.862997	-0.823374
H	-2.071894	1.558509	1.225520
H	-1.664131	3.944177	0.665397
H	-0.100046	0.075008	-1.573223
H	3.745999	-1.452755	-0.066841

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	1.502211
N1	C10	1.484733
N1	H48	1.023423
N1	C7	1.503993
C2	C3	1.502872
C2	H24	1.086008
C2	H23	1.089707
C3	C8	1.373907
C3	C4	1.425750
C4	C5	1.424152
C4	C9	1.417482
C5	C13	1.414883
C5	C11	1.412595
C6	C15	1.532725
C6	C20	1.464823
C6	C16	1.532979
C6	C14	1.533451
C7	H26	1.091335
C7	C17	1.487100
C7	H25	1.089024
C8	C12	1.405141
C8	H27	1.085007
C9	C18	1.367909
C9	H28	1.080623
C10	H31	1.086612
C10	H30	1.085914
C10	H29	1.086705
C11	C12	1.365737
C11	H32	1.083516
C12	H33	1.081914
C13	H34	1.083525
C13	C19	1.366011
C14	H36	1.091711
C14	H37	1.090873
C14	H35	1.091020
C15	H38	1.090907
C15	H40	1.091624
C15	H39	1.090787
C16	H43	1.091504
C16	H42	1.090760
C16	H41	1.090776
C17	C21	1.335629
C17	H44	1.084393
C18	C19	1.408427
C18	H45	1.082606
C19	H46	1.082255
C20	C22	1.207156
C21	C22	1.419020
C21	H47	1.086158

Solvation input


CPCM Dielectric	-0.09912674Eh
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	-870.50414908	Eh
Nuclear Repulsion	1714.53975604	Eh
Electronic Energy	-2585.04390513	Eh
One Electron Energy	-4560.79986311	Eh
Two Electron Energy	1975.75595798	Eh
Potential Energy	-1736.70667993	Eh
Kinetic Energy	866.20253085	Eh
Virial Ratio	2.00496607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58389	18.01428	4.43039
y	-16.95326	14.02025	-2.93301
z	-3.39526	3.69535	0.30009
μ [Debye]			13.52680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50414908	Eh
Dispersion correction	-0.02338556	Eh
Final Single Point Energy	-870.52753464	Eh
CPCM Dielectric	-0.09912674	Eh
Nuclear Repulsion	1714.53975604	Eh

Report data

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