terbinafine_CONF232_water

Title:	terbinafine_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433387
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_CONF232_water
N	-1.513059	-0.999899	1.076995
C	-1.900310	-0.308165	-0.149535
C	-2.782383	0.889403	0.110035
C	-2.300420	2.231595	0.068238
C	-3.206380	3.300916	0.324856
C	5.152145	-2.913661	-1.186843
C	-0.955454	-2.320386	0.803010
C	-4.108938	0.670569	0.393065
C	-0.952772	2.564937	-0.221608
C	-0.620751	-0.206003	1.899158
C	-4.559428	3.018868	0.616584
C	-5.002090	1.726883	0.646968
C	-2.742490	4.637395	0.281366
C	6.200616	-2.300937	-0.251363
C	5.094602	-2.117204	-2.494816
C	5.518198	-4.371982	-1.485416
C	0.356560	-2.341417	0.075775
C	-0.534946	3.867204	-0.261149
C	-1.437099	4.919295	-0.007348
C	3.838373	-2.865381	-0.538434
C	1.488322	-2.775817	0.638554
C	2.750661	-2.816815	-0.015409
H	-2.469965	-1.016479	-0.755371
H	-1.034391	-0.023810	-0.760078
H	-0.844265	-2.845225	1.755310
H	-1.694119	-2.879196	0.221122
H	-4.484368	-0.345566	0.410589
H	-0.233085	1.782560	-0.417385
H	-1.126075	0.695425	2.246056
H	0.303427	0.102511	1.393433
H	-0.336650	-0.775870	2.784858
H	-5.237750	3.841719	0.807295
H	-6.040278	1.508540	0.860006
H	-3.446412	5.436703	0.480308
H	5.963455	-1.263369	-0.013831
H	7.181337	-2.321705	-0.729863
H	6.270828	-2.856864	0.684127
H	4.845034	-1.071499	-2.311600
H	6.064886	-2.150947	-2.993212
H	4.350472	-2.529338	-3.177300
H	4.788570	-4.837452	-2.148928
H	6.493454	-4.415348	-1.973514
H	5.573031	-4.963640	-0.570999
H	0.373878	-1.982602	-0.948922
H	0.498539	4.092064	-0.490262
H	-1.093659	5.944803	-0.042887
H	1.467893	-3.133566	1.665043

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	C7	1.459341
N1	C10	1.449978
N1	C2	1.460423
C2	C3	1.509834
C2	H24	1.097012
C2	H23	1.092361
C3	C4	1.426715
C3	C8	1.373951
C4	C5	1.424803
C4	C9	1.418197
C5	C11	1.412585
C5	C13	1.415366
C6	C16	1.532919
C6	C20	1.465866
C6	C15	1.532465
C6	C14	1.532920
C7	H25	1.093021
C7	H26	1.093841
C7	C17	1.500231
C8	H27	1.083414
C8	C12	1.406409
C9	C18	1.368226
C9	H28	1.080922
C10	H29	1.090075
C10	H30	1.097745
C10	H31	1.090837
C11	C12	1.366052
C11	H32	1.083317
C12	H33	1.082078
C13	C19	1.366334
C13	H34	1.083502
C14	H35	1.090511
C14	H36	1.091424
C14	H37	1.090471
C15	H39	1.091324
C15	H38	1.090574
C15	H40	1.090582
C16	H43	1.090516
C16	H42	1.091441
C16	H41	1.090535
C17	H44	1.085842
C17	C21	1.336529
C18	H45	1.082195
C18	C19	1.408968
C19	H46	1.082072
C20	C22	1.207904
C21	C22	1.422269
C21	H47	1.087236

Solvation input


CPCM Dielectric	-0.02289826Eh
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	-870.03004004	Eh
Nuclear Repulsion	1599.75629639	Eh
Electronic Energy	-2469.78633643	Eh
One Electron Energy	-4351.96280916	Eh
Two Electron Energy	1882.17647273	Eh
Potential Energy	-1735.88674870	Eh
Kinetic Energy	865.85670866	Eh
Virial Ratio	2.00481989
Dispersion correction	-0.019711966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.77590	-24.26637	0.50953
y	-15.00443	14.99445	-0.00998
z	-3.92953	3.53251	-0.39702
μ [Debye]			1.64206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03004004	Eh
Final Single Point Energy	-870.049752
CPCM Dielectric	-0.02289826	Eh
Nuclear Repulsion	1599.75629639	Eh
Dispersion correction	-0.019711966	Eh

Report data

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