terbinafine_CONF8_water

Title:	terbinafine_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466964
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF8_water
N	2.333799	-1.249964	-0.316883
C	1.856815	-0.733421	1.012937
C	2.281168	0.679813	1.269860
C	1.584082	1.777718	0.683218
C	2.042298	3.096382	0.951118
C	-4.776796	-1.903939	-1.067695
C	1.609030	-2.509126	-0.702885
C	3.353904	0.915975	2.092141
C	0.449569	1.622043	-0.150914
C	3.802059	-1.452300	-0.339312
C	3.160049	3.290186	1.795924
C	3.798270	2.223857	2.361851
C	1.369015	4.198617	0.374785
C	-4.912765	-0.468398	-1.586466
C	-5.550096	-2.057311	0.246302
C	-5.321919	-2.887006	-2.109628
C	0.187778	-2.226003	-1.040557
C	-0.181688	2.708555	-0.693714
C	0.281361	4.012075	-0.432293
C	-3.362519	-2.196199	-0.822477
C	-0.834215	-2.698388	-0.322451
C	-2.195786	-2.426797	-0.615744
H	2.264996	-1.409891	1.762803
H	0.773458	-0.838543	1.029900
H	2.137434	-2.912529	-1.566560
H	1.710844	-3.207243	0.127437
H	3.870369	0.078213	2.544587
H	0.055343	0.637311	-0.367107
H	4.097873	-1.767244	-1.335681
H	4.063343	-2.216794	0.387399
H	4.299721	-0.519337	-0.094158
H	3.497388	4.300578	1.991976
H	4.647214	2.374764	3.014979
H	1.730091	5.197171	0.588198
H	-5.964376	-0.239478	-1.766435
H	-4.372206	-0.330868	-2.523360
H	-4.530019	0.252852	-0.863728
H	-6.606105	-1.836199	0.083041
H	-5.473673	-3.073171	0.634786
H	-5.176176	-1.372539	1.008133
H	-4.790760	-2.795919	-3.057486
H	-5.234578	-3.918281	-1.766883
H	-6.377503	-2.680106	-2.293057
H	0.005676	-1.611376	-1.915930
H	-1.045949	2.563553	-1.328212
H	-0.228070	4.861385	-0.867953
H	-0.636711	-3.309349	0.553888
H	2.116709	-0.548399	-1.032011

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.504245
N1	C10	1.482306
N1	H48	1.025051
N1	C7	1.503255
C2	H23	1.089276
C2	H24	1.088577
C2	C3	1.497770
C3	C4	1.426700
C3	C8	1.372108
C4	C9	1.416732
C4	C5	1.421481
C5	C11	1.414434
C5	C13	1.414352
C6	C20	1.464830
C6	C16	1.532711
C6	C15	1.532352
C6	C14	1.532445
C7	H25	1.089899
C7	H26	1.089572
C7	C17	1.487998
C8	C12	1.407395
C8	H27	1.083184
C9	C18	1.368804
C9	H28	1.082521
C10	H31	1.085444
C10	H29	1.086023
C10	H30	1.086660
C11	C12	1.365524
C11	H32	1.083109
C12	H33	1.081691
C13	H34	1.083066
C13	C19	1.367174
C14	H36	1.090362
C14	H35	1.091182
C14	H37	1.090434
C15	H38	1.091192
C15	H39	1.090290
C15	H40	1.090466
C16	H41	1.090349
C16	H43	1.091197
C16	H42	1.090243
C17	C21	1.335400
C17	H44	1.084991
C18	C19	1.407807
C18	H45	1.081924
C19	H46	1.081964
C20	C22	1.207137
C21	C22	1.419034
C21	H47	1.086394

Solvation input


CPCM Dielectric	-0.11040840Eh
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	-870.49981627	Eh
Nuclear Repulsion	1662.99710723	Eh
Electronic Energy	-2533.49692350	Eh
One Electron Energy	-4457.24219568	Eh
Two Electron Energy	1923.74527218	Eh
Potential Energy	-1736.71330248	Eh
Kinetic Energy	866.21348621	Eh
Virial Ratio	2.00494835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30390	18.24388	3.93999
y	-13.75030	11.60569	-2.14461
z	-6.55979	6.07090	-0.48889
μ [Debye]			11.46963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49981627	Eh
Dispersion correction	-0.02127937	Eh
Final Single Point Energy	-870.52109564	Eh
CPCM Dielectric	-0.1104084	Eh
Nuclear Repulsion	1662.99710723	Eh

Report data

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