terbinafine_CONF162_octanol

Title:	terbinafine_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433499
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_CONF162_octanol
N	-1.798070	-0.839700	-1.275709
C	-1.173542	0.474487	-1.380094
C	-1.259874	1.362808	-0.153598
C	-2.334255	2.275919	0.074472
C	-2.375857	3.007684	1.296019
C	5.090652	-3.080983	-0.383855
C	-1.205737	-1.717542	-0.285518
C	-0.269447	1.263134	0.794286
C	-3.362449	2.516708	-0.871570
C	-3.238865	-0.805324	-1.162221
C	-1.345113	2.842015	2.248661
C	-0.303580	1.996589	1.994545
C	-3.445219	3.902117	1.540205
C	5.264042	-3.459095	-1.858744
C	5.492154	-4.263432	0.505321
C	5.962970	-1.863340	-0.054631
C	0.215525	-2.056774	-0.595452
C	-4.377182	3.397474	-0.612771
C	-4.429184	4.092182	0.611423
C	3.686369	-2.741711	-0.135278
C	1.184219	-2.080567	0.324449
C	2.531429	-2.447926	0.058785
H	-1.595979	0.971474	-2.255394
H	-0.116284	0.321683	-1.610231
H	-1.286517	-1.339577	0.745947
H	-1.780482	-2.650528	-0.307375
H	0.569289	0.602205	0.612383
H	-3.348428	2.008253	-1.825087
H	-3.665851	-0.227821	-1.982721
H	-3.615383	-0.383169	-0.220103
H	-3.634392	-1.819673	-1.244297
H	-1.388765	3.404529	3.173747
H	0.498028	1.881202	2.712909
H	-3.467422	4.440387	2.480480
H	4.650873	-4.321675	-2.123150
H	6.306413	-3.713410	-2.060181
H	4.986784	-2.633684	-2.515779
H	4.885488	-5.144860	0.293442
H	6.537438	-4.525328	0.329224
H	5.379929	-4.022413	1.563229
H	7.013977	-2.093800	-0.239804
H	5.693562	-1.004143	-0.670353
H	5.862107	-1.572930	0.992018
H	0.438717	-2.333726	-1.621582
H	-5.146532	3.563634	-1.355930
H	-5.241380	4.780069	0.808104
H	0.955025	-1.796627	1.348569

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	1.445666
N1	C2	1.458773
N1	C7	1.449808
C2	H23	1.091604
C2	C3	1.516859
C2	H24	1.092752
C3	C4	1.428314
C3	C8	1.374542
C4	C9	1.417800
C4	C5	1.424566
C5	C11	1.413296
C5	C13	1.415335
C6	C20	1.465915
C6	C14	1.532426
C6	C15	1.532979
C6	C16	1.533617
C7	H25	1.101500
C7	H26	1.096026
C7	C17	1.493694
C8	C12	1.407033
C8	H27	1.083233
C9	H28	1.080702
C9	C18	1.368360
C10	H30	1.098894
C10	H29	1.090434
C10	H31	1.091825
C11	C12	1.365325
C11	H32	1.083564
C12	H33	1.082560
C13	H34	1.083672
C13	C19	1.366363
C14	H36	1.091691
C14	H37	1.090812
C14	H35	1.090840
C15	H40	1.090804
C15	H39	1.091887
C15	H38	1.090803
C16	H42	1.090832
C16	H41	1.091795
C16	H43	1.090865
C17	H44	1.086029
C17	C21	1.336096
C18	C19	1.408536
C18	H45	1.082494
C19	H46	1.082374
C20	C22	1.207417
C21	H47	1.087186
C21	C22	1.421445

Solvation input


CPCM Dielectric	-0.01828498Eh
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	-870.04201954	Eh
Nuclear Repulsion	1626.59512512	Eh
Electronic Energy	-2496.63714466	Eh
One Electron Energy	-4405.53097621	Eh
Two Electron Energy	1908.89383155	Eh
Potential Energy	-1735.89215039	Eh
Kinetic Energy	865.85013085	Eh
Virial Ratio	2.00484136
Dispersion correction	-0.020805766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.42439	-18.44186	-0.01747
y	-16.67793	16.70795	0.03002
z	-4.71940	4.84344	0.12404
μ [Debye]			0.32741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04201954	Eh
Final Single Point Energy	-870.0628253
CPCM Dielectric	-0.01828498	Eh
Nuclear Repulsion	1626.59512512	Eh
Dispersion correction	-0.020805766	Eh

Report data

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