terbinafine_CONF67_water

Title:	terbinafine_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433356
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_CONF67_water
N	-2.913911	-1.696743	0.576886
C	-2.374339	-0.662433	1.454160
C	-2.405486	0.715541	0.839515
C	-1.232642	1.508528	0.657717
C	-1.351759	2.785005	0.035816
C	4.229238	-1.656938	-0.698521
C	-2.207957	-1.798509	-0.696484
C	-3.618442	1.223903	0.440786
C	0.063888	1.094105	1.059640
C	-2.950480	-2.963892	1.283003
C	-2.621181	3.255301	-0.364836
C	-3.734462	2.490638	-0.157677
C	-0.193720	3.571070	-0.179518
C	4.727722	-0.442304	0.093243
C	4.918816	-1.701946	-2.066227
C	4.532095	-2.941997	0.078768
C	-0.735241	-2.057814	-0.599454
C	1.164733	1.873485	0.835206
C	1.039494	3.127369	0.204630
C	2.780496	-1.536918	-0.885571
C	0.180641	-1.253476	-1.145135
C	1.583878	-1.436336	-1.013856
H	-1.366972	-0.917843	1.801723
H	-2.995782	-0.650711	2.353693
H	-2.682233	-2.606842	-1.261130
H	-2.375260	-0.884352	-1.270939
H	-4.515527	0.636772	0.589317
H	0.200508	0.141068	1.548632
H	-1.973102	-3.307416	1.647322
H	-3.356304	-3.739376	0.632522
H	-3.607267	-2.884139	2.150305
H	-2.697212	4.229683	-0.831949
H	-4.710086	2.852589	-0.454528
H	-0.305957	4.536522	-0.657879
H	4.525507	0.488011	-0.438412
H	5.805880	-0.516580	0.245728
H	4.251881	-0.385636	1.072866
H	5.998719	-1.786445	-1.934312
H	4.583319	-2.558284	-2.651854
H	4.719274	-0.797416	-2.641512
H	5.608667	-3.043045	0.225371
H	4.057505	-2.932174	1.060334
H	4.180995	-3.822662	-0.459829
H	-0.408420	-2.930773	-0.043311
H	2.141253	1.522010	1.143189
H	1.918218	3.734310	0.030989
H	-0.141915	-0.373598	-1.694890

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	C2	1.459639
N1	C10	1.451070
N1	C7	1.459520
C2	H24	1.093384
C2	C3	1.509162
C2	H23	1.095821
C3	C4	1.427390
C3	C8	1.374292
C4	C5	1.424901
C4	C9	1.419253
C5	C13	1.416094
C5	C11	1.411783
C6	C20	1.465690
C6	C16	1.532083
C6	C15	1.532372
C6	C14	1.533203
C7	C17	1.498515
C7	H26	1.092553
C7	H25	1.094150
C8	H27	1.082380
C8	C12	1.405787
C9	C18	1.367356
C9	H28	1.079842
C10	H29	1.098183
C10	H31	1.090845
C10	H30	1.090502
C11	H32	1.083234
C11	C12	1.366389
C12	H33	1.082114
C13	C19	1.365744
C13	H34	1.083293
C14	H36	1.091418
C14	H35	1.090428
C14	H37	1.090549
C15	H40	1.090387
C15	H39	1.090336
C15	H38	1.091207
C16	H41	1.091197
C16	H42	1.090323
C16	H43	1.090380
C17	H44	1.085433
C17	C21	1.335503
C18	H45	1.082580
C18	C19	1.409090
C19	H46	1.081982
C20	C22	1.207671
C21	C22	1.421178
C21	H47	1.086489

Solvation input


CPCM Dielectric	-0.02125592Eh
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	-870.02802124	Eh
Nuclear Repulsion	1710.00960739	Eh
Electronic Energy	-2580.03762863	Eh
One Electron Energy	-4572.79536562	Eh
Two Electron Energy	1992.75773699	Eh
Potential Energy	-1735.90764623	Eh
Kinetic Energy	865.87962498	Eh
Virial Ratio	2.00479096
Dispersion correction	-0.023223097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.97960	-15.48415	0.49545
y	-14.89220	14.55044	-0.34176
z	0.28854	0.00286	0.29141
μ [Debye]			1.69975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02802124	Eh
Final Single Point Energy	-870.05124434
CPCM Dielectric	-0.02125592	Eh
Nuclear Repulsion	1710.00960739	Eh
Dispersion correction	-0.023223097	Eh

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