terbinafine_CONF88_gas

Title:	terbinafine_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433517
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_CONF88_gas
N	-1.590004	-1.065025	0.371321
C	-2.883838	-0.469459	0.098491
C	-3.036559	0.903147	0.697532
C	-2.209637	1.985344	0.278642
C	-2.404507	3.266270	0.859794
C	5.013501	-2.629515	-1.116385
C	-1.366814	-2.280790	-0.375020
C	-3.995642	1.123321	1.650638
C	-1.204590	1.843271	-0.707628
C	-1.353157	-1.244970	1.786958
C	-3.405959	3.441301	1.842138
C	-4.186845	2.392476	2.228981
C	-1.596192	4.347575	0.442547
C	5.895529	-1.637714	-0.348482
C	5.323030	-2.542025	-2.616286
C	5.281536	-4.054611	-0.616272
C	0.080119	-2.594432	-0.601665
C	-0.443089	2.911035	-1.095670
C	-0.636507	4.177815	-0.514435
C	3.604885	-2.299836	-0.890074
C	1.081070	-1.724119	-0.454177
C	2.442209	-2.045762	-0.697834
H	-3.713408	-1.101820	0.459378
H	-3.002347	-0.403115	-0.987964
H	-1.853585	-3.154417	0.093967
H	-1.844140	-2.183748	-1.357317
H	-4.622455	0.299303	1.970187
H	-1.022153	0.872718	-1.145029
H	-2.089681	-1.914585	2.260300
H	-1.390887	-0.286942	2.303555
H	-0.363178	-1.668926	1.948877
H	-3.545257	4.422054	2.280389
H	-4.953325	2.527916	2.980352
H	-1.751816	5.319530	0.894788
H	5.721075	-0.615219	-0.683128
H	6.950318	-1.870973	-0.505456
H	5.694349	-1.679978	0.721832
H	4.704761	-3.234818	-3.186923
H	5.141512	-1.537112	-2.997096
H	6.370050	-2.790972	-2.799550
H	6.329940	-4.317774	-0.769419
H	5.060382	-4.146149	0.446992
H	4.668691	-4.780335	-1.150798
H	0.299247	-3.603562	-0.934213
H	0.319144	2.779655	-1.852362
H	-0.023856	5.013198	-0.826557
H	0.861079	-0.713349	-0.123459

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	1.446549
N1	C7	1.443926
N1	C2	1.450221
C2	H24	1.094911
C2	H23	1.103769
C2	C3	1.505397
C3	C4	1.424928
C3	C8	1.369937
C4	C9	1.415285
C4	C5	1.420029
C5	C13	1.413042
C5	C11	1.413698
C6	C15	1.534003
C6	C20	1.464276
C6	C16	1.533902
C6	C14	1.533401
C7	H25	1.104590
C7	H26	1.096433
C7	C17	1.497783
C8	C12	1.407762
C8	H27	1.083518
C9	H28	1.080081
C9	C18	1.367692
C10	H29	1.102227
C10	H30	1.089088
C10	H31	1.089043
C11	H32	1.083210
C11	C12	1.363622
C12	H33	1.081847
C13	C19	1.365880
C13	H34	1.083253
C14	H36	1.091618
C14	H37	1.089877
C14	H35	1.089917
C15	H40	1.091701
C15	H38	1.089883
C15	H39	1.089869
C16	H42	1.089871
C16	H41	1.091723
C16	H43	1.089941
C17	H44	1.084873
C17	C21	1.334579
C18	C19	1.407116
C18	H45	1.082055
C19	H46	1.081955
C20	C22	1.205539
C21	C22	1.419691
C21	H47	1.086014

Total SCF energy

	Value	Units
Total Energy	-870.02429971	Eh
Nuclear Repulsion	1627.42613910	Eh
Electronic Energy	-2497.45043881	Eh
One Electron Energy	-4406.69847735	Eh
Two Electron Energy	1909.24803855	Eh
Potential Energy	-1735.91698278	Eh
Kinetic Energy	865.89268307	Eh
Virial Ratio	2.00477151
Dispersion correction	-0.020277302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.59259	-20.73299	-0.14039
y	-17.66432	17.41996	-0.24435
z	-2.80900	2.86770	0.05869
μ [Debye]			0.73168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02429971	Eh
Final Single Point Energy	-870.04457701
Nuclear Repulsion	1627.4261391	Eh
Dispersion correction	-0.020277302	Eh

Report data

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