terbinafine_CONF79_water

Title:	terbinafine_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433351
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_CONF79_water
N	-2.257113	-1.355650	0.626820
C	-2.258838	-0.420818	-0.493591
C	-2.514358	1.002689	-0.080399
C	-1.508507	1.771093	0.578114
C	-1.793181	3.113585	0.949038
C	4.564612	-1.906846	-1.289775
C	-1.629592	-2.614253	0.237199
C	-3.726365	1.585562	-0.350318
C	-0.219979	1.257934	0.866212
C	-3.607249	-1.580593	1.103706
C	-3.061666	3.666311	0.653788
C	-4.007077	2.918123	0.012976
C	-0.798736	3.881727	1.599527
C	5.367035	-3.073185	-0.703123
C	4.863645	-0.625659	-0.502850
C	4.937433	-1.710757	-2.762888
C	-0.148443	-2.462934	0.133362
C	0.724751	2.026968	1.490019
C	0.433508	3.352846	1.866684
C	3.131800	-2.199467	-1.189751
C	0.543070	-2.618728	-0.999071
C	1.946938	-2.412701	-1.094802
H	-3.009943	-0.711906	-1.244488
H	-1.293306	-0.480608	-0.999730
H	-1.849814	-3.348798	1.016723
H	-2.042767	-3.017478	-0.700589
H	-4.489627	1.006314	-0.856548
H	0.029707	0.243756	0.587078
H	-4.271654	-2.008492	0.338328
H	-4.053890	-0.645780	1.442066
H	-3.595074	-2.260887	1.955639
H	-3.265770	4.691522	0.938118
H	-4.975696	3.341169	-0.219017
H	-1.030654	4.902215	1.880013
H	5.121449	-3.235593	0.346865
H	6.434920	-2.858005	-0.770593
H	5.175133	-3.999923	-1.244875
H	4.306686	0.223280	-0.900862
H	4.604168	-0.737551	0.550460
H	5.927543	-0.389834	-0.565285
H	4.735212	-2.609242	-3.346963
H	4.380316	-0.884895	-3.206664
H	6.001633	-1.484764	-2.849850
H	0.374123	-2.187980	1.044293
H	1.703503	1.613713	1.696699
H	1.187541	3.949436	2.363023
H	0.021982	-2.884051	-1.914972

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	1.449444
N1	C2	1.459190
N1	C7	1.459338
C2	C3	1.504124
C2	H23	1.101244
C2	H24	1.091789
C3	C4	1.426822
C3	C8	1.371699
C4	C5	1.421587
C4	C9	1.416558
C5	C11	1.414826
C5	C13	1.414955
C6	C16	1.532158
C6	C20	1.465804
C6	C14	1.532446
C6	C15	1.533007
C7	C17	1.492475
C7	H26	1.101249
C7	H25	1.093486
C8	C12	1.409433
C8	H27	1.083682
C9	C18	1.368599
C9	H28	1.081118
C10	H29	1.100152
C10	H31	1.090293
C10	H30	1.089886
C11	H32	1.083310
C11	C12	1.365367
C12	H33	1.082133
C13	H34	1.083445
C13	C19	1.367301
C14	H35	1.090488
C14	H36	1.091436
C14	H37	1.090488
C15	H39	1.090555
C15	H40	1.091508
C15	H38	1.090557
C16	H43	1.091401
C16	H42	1.090580
C16	H41	1.090556
C17	H44	1.085574
C17	C21	1.335989
C18	H45	1.082336
C18	C19	1.408777
C19	H46	1.082053
C20	C22	1.207635
C21	C22	1.422131
C21	H47	1.086648

Solvation input


CPCM Dielectric	-0.02204883Eh
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	-870.03218679	Eh
Nuclear Repulsion	1651.27585971	Eh
Electronic Energy	-2521.30804650	Eh
One Electron Energy	-4455.33882935	Eh
Two Electron Energy	1934.03078285	Eh
Potential Energy	-1735.90188763	Eh
Kinetic Energy	865.86970084	Eh
Virial Ratio	2.00480729
Dispersion correction	-0.020467308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15509	-15.27386	-0.11877
y	-13.13715	12.93396	-0.20319
z	-4.72131	4.46725	-0.25407
μ [Debye]			0.88029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03218679	Eh
Final Single Point Energy	-870.0526541
CPCM Dielectric	-0.02204883	Eh
Nuclear Repulsion	1651.27585971	Eh
Dispersion correction	-0.020467308	Eh

Report data

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