terbinafine_CONF197_gas

Title:	terbinafine_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433556
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_CONF197_gas
N	-0.440536	0.002813	-0.366134
C	-1.540186	0.839923	-0.792516
C	-1.904161	1.909202	0.211745
C	-3.183765	2.535283	0.173558
C	-3.489880	3.543855	1.127098
C	5.458422	-4.175578	-0.219214
C	0.226888	-0.646754	-1.477366
C	-0.987615	2.318513	1.144293
C	-4.173655	2.209082	-0.785035
C	-0.857366	-0.947874	0.643282
C	-2.517187	3.920753	2.079193
C	-1.290539	3.324442	2.080863
C	-4.761623	4.159346	1.103595
C	5.622047	-4.062906	1.302284
C	6.602515	-3.429614	-0.917104
C	5.473929	-5.651363	-0.635148
C	1.536482	-1.234842	-1.066266
C	-5.393691	2.827213	-0.787149
C	-5.697021	3.811005	0.171438
C	4.180127	-3.575853	-0.606428
C	1.875506	-2.509133	-1.271062
C	3.127101	-3.073828	-0.909373
H	-2.426638	0.230288	-1.031405
H	-1.257394	1.333784	-1.728367
H	-0.397852	-1.422491	-1.954096
H	0.416527	0.112410	-2.243536
H	-0.013647	1.847067	1.157298
H	-3.969372	1.461553	-1.539064
H	-1.599369	-1.669555	0.265229
H	-1.301850	-0.428049	1.491091
H	-0.002200	-1.513180	1.011770
H	-2.758674	4.691540	2.800947
H	-0.541774	3.618527	2.804786
H	-4.983575	4.921189	1.841302
H	5.615730	-3.020649	1.621693
H	6.569046	-4.507604	1.614101
H	4.816447	-4.579009	1.824552
H	6.607896	-2.373848	-0.646102
H	7.563514	-3.858972	-0.627294
H	6.514269	-3.497516	-2.001365
H	5.356329	-5.758555	-1.713451
H	6.421589	-6.112297	-0.349986
H	4.669254	-6.205728	-0.152133
H	2.236622	-0.559794	-0.585696
H	-6.131365	2.558536	-1.531901
H	-6.666542	4.291246	0.164459
H	1.160524	-3.179177	-1.740734

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	1.447920
N1	C2	1.446300
N1	C7	1.449906
C2	H23	1.102053
C2	H24	1.095302
C2	C3	1.511415
C3	C4	1.425069
C3	C8	1.370123
C4	C5	1.421324
C4	C9	1.416047
C5	C11	1.412327
C5	C13	1.413051
C6	C15	1.533774
C6	C14	1.534413
C6	C16	1.533357
C6	C20	1.464118
C7	H25	1.104237
C7	H26	1.095130
C7	C17	1.493281
C8	C12	1.407416
C8	H27	1.082148
C9	H28	1.081245
C9	C18	1.367691
C10	H30	1.089295
C10	H29	1.101960
C10	H31	1.089341
C11	C12	1.363912
C11	H32	1.083216
C12	H33	1.082220
C13	C19	1.365733
C13	H34	1.083457
C14	H36	1.091693
C14	H37	1.090008
C14	H35	1.090120
C15	H38	1.090006
C15	H40	1.089963
C15	H39	1.091722
C16	H42	1.091713
C16	H41	1.089980
C16	H43	1.090012
C17	C21	1.334427
C17	H44	1.084819
C18	C19	1.406679
C18	H45	1.082130
C19	H46	1.081966
C20	C22	1.205267
C21	C22	1.419926
C21	H47	1.086623

Total SCF energy

	Value	Units
Total Energy	-870.02375837	Eh
Nuclear Repulsion	1560.40292875	Eh
Electronic Energy	-2430.42668712	Eh
One Electron Energy	-4272.47026094	Eh
Two Electron Energy	1842.04357382	Eh
Potential Energy	-1735.90840958	Eh
Kinetic Energy	865.88465121	Eh
Virial Ratio	2.00478021
Dispersion correction	-0.018562716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32688	-24.25010	0.07678
y	-22.26813	22.03580	-0.23233
z	-1.21046	1.12070	-0.08976
μ [Debye]			0.66247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02375837	Eh
Final Single Point Energy	-870.04232109
Nuclear Repulsion	1560.40292875	Eh
Dispersion correction	-0.018562716	Eh

Report data

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