terbinafine_CONF245_octanol

Title:	terbinafine_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433469
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_CONF245_octanol
N	-0.803666	-0.367237	0.084966
C	-2.231821	-0.113080	0.205947
C	-2.514074	1.187910	0.918712
C	-3.085983	2.325241	0.276794
C	-3.299799	3.511207	1.037713
C	5.569428	-3.667831	-0.609066
C	-0.553399	-1.729300	-0.356269
C	-2.182394	1.270376	2.249221
C	-3.450283	2.348079	-1.094124
C	-0.157497	0.594659	-0.783245
C	-2.945120	3.541230	2.404058
C	-2.396130	2.440135	2.998127
C	-3.861000	4.651036	0.413834
C	6.430456	-2.771348	-1.506649
C	5.786260	-5.137735	-0.985347
C	5.946927	-3.446638	0.859996
C	0.878472	-2.108541	-0.172231
C	-3.989214	3.466165	-1.668716
C	-4.200058	4.633692	-0.909088
C	4.157996	-3.319598	-0.798514
C	1.640615	-2.638134	-1.132826
C	2.999321	-3.012487	-0.942831
H	-2.663464	-0.923249	0.799431
H	-2.736361	-0.157810	-0.768693
H	-1.165446	-2.397646	0.259097
H	-0.859058	-1.899179	-1.402263
H	-1.746125	0.407716	2.738700
H	-3.305345	1.470188	-1.707680
H	0.918216	0.417837	-0.811980
H	-0.303416	1.608037	-0.408742
H	-0.527403	0.560436	-1.819945
H	-3.114250	4.448830	2.971191
H	-2.124975	2.461036	4.045832
H	-4.015836	5.543903	1.008077
H	6.294742	-1.716880	-1.262676
H	6.182973	-2.908608	-2.560111
H	7.486802	-3.013911	-1.374977
H	6.836102	-5.406839	-0.852540
H	5.187863	-5.801323	-0.359626
H	5.520995	-5.325052	-2.026692
H	5.803048	-2.406348	1.155128
H	5.347688	-4.071678	1.523473
H	6.997259	-3.698791	1.018465
H	1.295600	-1.947670	0.817372
H	-4.257939	3.453967	-2.717228
H	-4.627678	5.511589	-1.376050
H	1.226355	-2.791178	-2.125975

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	1.453457
N1	C2	1.455630
N1	C10	1.447953
C2	H24	1.098401
C2	C3	1.510058
C2	H23	1.093121
C3	C8	1.373705
C3	C4	1.425714
C4	C9	1.418680
C4	C5	1.425212
C5	C11	1.411948
C5	C13	1.415409
C6	C20	1.466048
C6	C16	1.532832
C6	C15	1.532717
C6	C14	1.533201
C7	C17	1.492631
C7	H25	1.095428
C7	H26	1.102901
C8	H27	1.083560
C8	C12	1.405304
C9	C18	1.367742
C9	H28	1.080810
C10	H29	1.090527
C10	H30	1.090174
C10	H31	1.101249
C11	C12	1.366279
C11	H32	1.083505
C12	H33	1.082427
C13	H34	1.083656
C13	C19	1.365791
C14	H36	1.090812
C14	H35	1.090800
C14	H37	1.091806
C15	H38	1.091890
C15	H40	1.090804
C15	H39	1.090850
C16	H43	1.091738
C16	H42	1.090855
C16	H41	1.090875
C17	H44	1.085905
C17	C21	1.335692
C18	C19	1.408762
C18	H45	1.082469
C19	H46	1.082412
C20	C22	1.207341
C21	H47	1.086912
C21	C22	1.422083

Solvation input


CPCM Dielectric	-0.01916788Eh
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	-870.04371009	Eh
Nuclear Repulsion	1570.66337499	Eh
Electronic Energy	-2440.70708508	Eh
One Electron Energy	-4293.76626349	Eh
Two Electron Energy	1853.05917841	Eh
Potential Energy	-1735.89911505	Eh
Kinetic Energy	865.85540496	Eh
Virial Ratio	2.00483719
Dispersion correction	-0.019086196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.00804	-26.03498	-0.02694
y	-17.47183	17.36560	-0.10623
z	-4.97689	4.73089	-0.24600
μ [Debye]			0.68452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04371009	Eh
Final Single Point Energy	-870.06279629
CPCM Dielectric	-0.01916788	Eh
Nuclear Repulsion	1570.66337499	Eh
Dispersion correction	-0.019086196	Eh

Report data

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