terbinafine_CONF191_water

Title:	terbinafine_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433401
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_water
N	-2.171250	-1.541508	0.069752
C	-1.976132	-0.242092	-0.549164
C	-1.845094	0.898351	0.429971
C	-1.865377	2.242331	-0.051624
C	-1.721766	3.315928	0.869094
C	4.720550	-2.552322	-0.343203
C	-1.712848	-2.608477	-0.795290
C	-1.668274	0.678750	1.771778
C	-2.011884	2.557893	-1.425336
C	-3.563367	-1.727761	0.433306
C	-1.550195	3.037576	2.245430
C	-1.521803	1.745228	2.682564
C	-1.745071	4.647836	0.394210
C	5.324136	-1.179006	-0.658672
C	5.069907	-3.541750	-1.459897
C	5.272620	-3.062305	0.992528
C	-0.228979	-2.757237	-0.867014
C	-2.026041	3.857341	-1.856429
C	-1.895184	4.916806	-0.938295
C	3.263006	-2.424424	-0.249096
C	0.654721	-2.134569	-0.081414
C	2.061969	-2.312266	-0.185016
H	-2.793858	-0.030186	-1.255005
H	-1.067333	-0.268822	-1.156838
H	-2.121383	-3.555129	-0.425370
H	-2.105551	-2.514707	-1.821895
H	-1.641325	-0.335586	2.144929
H	-2.111216	1.766144	-2.155417
H	-4.233997	-1.751837	-0.438135
H	-3.898254	-0.918886	1.082588
H	-3.691386	-2.661556	0.981699
H	-1.439978	3.861671	2.939801
H	-1.385977	1.527300	3.733987
H	-1.639425	5.455716	1.108392
H	4.952184	-0.790379	-1.607363
H	6.410608	-1.256971	-0.728231
H	5.088080	-0.453747	0.120769
H	4.654238	-4.529730	-1.258520
H	4.688445	-3.203424	-2.423880
H	6.153575	-3.642258	-1.542383
H	4.862891	-4.041258	1.243437
H	6.358507	-3.155649	0.933493
H	5.037564	-2.376642	1.807272
H	0.126902	-3.447243	-1.625241
H	-2.138822	4.072910	-2.910884
H	-1.911203	5.939814	-1.290455
H	0.312032	-1.444321	0.683375

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	1.450811
N1	C2	1.452450
N1	C7	1.448051
C2	H23	1.100814
C2	C3	1.508803
C2	H24	1.093571
C3	C8	1.371108
C3	C4	1.427805
C4	C5	1.421603
C4	C9	1.417084
C5	C11	1.414644
C5	C13	1.414227
C6	C20	1.466168
C6	C16	1.532658
C6	C15	1.532326
C6	C14	1.532917
C7	H25	1.095396
C7	H26	1.103144
C7	C17	1.493031
C8	H27	1.081132
C8	C12	1.410092
C9	C18	1.369163
C9	H28	1.081551
C10	H30	1.089952
C10	H31	1.090457
C10	H29	1.099879
C11	H32	1.083250
C11	C12	1.364572
C12	H33	1.082327
C13	C19	1.367643
C13	H34	1.083461
C14	H35	1.090593
C14	H36	1.091484
C14	H37	1.090528
C15	H39	1.090523
C15	H40	1.091440
C15	H38	1.090614
C16	H43	1.090501
C16	H41	1.090496
C16	H42	1.091489
C17	H44	1.085204
C17	C21	1.336341
C18	C19	1.408034
C18	H45	1.082158
C19	H46	1.082044
C20	C22	1.207963
C21	H47	1.085716
C21	C22	1.422201

Solvation input


CPCM Dielectric	-0.02163465Eh
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	-870.02904674	Eh
Nuclear Repulsion	1626.16748495	Eh
Electronic Energy	-2496.19653169	Eh
One Electron Energy	-4405.11779848	Eh
Two Electron Energy	1908.92126679	Eh
Potential Energy	-1735.88873907	Eh
Kinetic Energy	865.85969233	Eh
Virial Ratio	2.00481528
Dispersion correction	-0.019429884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.54695	-15.88048	-0.33354
y	-16.73146	16.44887	-0.28259
z	-3.73286	3.10873	-0.62413
μ [Debye]			1.93685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02904674	Eh
Final Single Point Energy	-870.04847663
CPCM Dielectric	-0.02163465	Eh
Nuclear Repulsion	1626.16748495	Eh
Dispersion correction	-0.019429884	Eh

Report data

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