terbinafine_CONF89_water

Title:	terbinafine_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465935
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_CONF89_water
N	1.075759	-0.225255	-0.647120
C	0.568089	1.042879	-0.018115
C	1.557010	1.630729	0.942679
C	2.718993	2.315557	0.479290
C	3.648339	2.805777	1.436523
C	-5.434212	-3.370867	-0.597742
C	0.248577	-0.642878	-1.832211
C	1.341245	1.492650	2.290103
C	2.994787	2.533124	-0.893010
C	1.237005	-1.320295	0.338006
C	3.387176	2.634316	2.815907
C	2.252856	2.000357	3.235139
C	4.819867	3.463415	0.995752
C	-5.380783	-4.642945	0.255394
C	-6.208003	-3.649064	-1.891596
C	-6.118576	-2.245849	0.185679
C	-1.156850	-0.973408	-1.471675
C	4.135047	3.178770	-1.288834
C	5.063555	3.642362	-0.337576
C	-4.069075	-2.956436	-0.929913
C	-1.610982	-2.229445	-1.500325
C	-2.945391	-2.601655	-1.191907
H	-0.358842	0.790551	0.494244
H	0.324588	1.725097	-0.832386
H	0.293272	0.188427	-2.536203
H	0.759502	-1.496773	-2.273998
H	0.454129	0.976570	2.636478
H	2.297873	2.202990	-1.653458
H	0.285431	-1.513372	0.824347
H	1.977928	-1.030732	1.076207
H	1.577188	-2.210726	-0.183108
H	4.100894	3.018545	3.534345
H	2.050963	1.877128	4.290606
H	5.522857	3.825238	1.736101
H	-4.833036	-4.476647	1.183470
H	-4.901197	-5.461672	-0.281854
H	-6.393996	-4.956008	0.512927
H	-5.742669	-4.448126	-2.469373
H	-7.226853	-3.956577	-1.650189
H	-6.264124	-2.760661	-2.521208
H	-5.587239	-2.027484	1.112637
H	-6.169454	-1.328395	-0.401476
H	-7.137698	-2.540019	0.441930
H	-1.820271	-0.156470	-1.211937
H	4.323247	3.336377	-2.342552
H	5.963985	4.144329	-0.665723
H	-0.933789	-3.034788	-1.771361
H	2.005256	-0.033176	-1.030250

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	C10	1.481751
N1	H48	1.023547
N1	C2	1.503842
N1	C7	1.504354
C2	C3	1.498885
C2	H24	1.089840
C2	H23	1.088753
C3	C8	1.371558
C3	C4	1.426157
C4	C5	1.421371
C4	C9	1.416547
C5	C11	1.414321
C5	C13	1.413946
C6	C20	1.464817
C6	C14	1.532605
C6	C15	1.533038
C6	C16	1.532243
C7	C17	1.488107
C7	H25	1.090262
C7	H26	1.088741
C8	H27	1.083185
C8	C12	1.407798
C9	H28	1.083032
C9	C18	1.368842
C10	H30	1.085244
C10	H31	1.086348
C10	H29	1.085956
C11	H32	1.083134
C11	C12	1.365409
C12	H33	1.081645
C13	H34	1.083156
C13	C19	1.367176
C14	H35	1.090416
C14	H36	1.090391
C14	H37	1.091298
C15	H38	1.090350
C15	H40	1.090331
C15	H39	1.091282
C16	H43	1.091243
C16	H41	1.090529
C16	H42	1.090441
C17	H44	1.083964
C17	C21	1.335921
C18	H45	1.081934
C18	C19	1.407813
C19	H46	1.081862
C20	C22	1.207136
C21	C22	1.419264
C21	H47	1.086567

Solvation input


CPCM Dielectric	-0.11024322Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.49868858	Eh
Nuclear Repulsion	1612.51794838	Eh
Electronic Energy	-2483.01663696	Eh
One Electron Energy	-4356.24109083	Eh
Two Electron Energy	1873.22445387	Eh
Potential Energy	-1736.71620625	Eh
Kinetic Energy	866.21751767	Eh
Virial Ratio	2.00494237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.02305	25.68529	1.66224
y	-18.37280	17.88737	-0.48543
z	-3.67179	2.72436	-0.94743
μ [Debye]			5.01727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49868858	Eh
Dispersion correction	-0.02061412	Eh
Final Single Point Energy	-870.51930271	Eh
CPCM Dielectric	-0.11024322	Eh
Nuclear Repulsion	1612.51794838	Eh

Report data

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