terbinafine_CONF108_gas

Title:	terbinafine_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433571
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_CONF108_gas
N	-2.203143	-1.244542	-0.213618
C	-1.998966	-0.779155	1.149805
C	-2.343985	0.671757	1.350759
C	-1.537487	1.708620	0.800065
C	-1.905254	3.062665	1.017848
C	4.632827	-1.984527	-1.162950
C	-1.724482	-2.606008	-0.362019
C	-3.452301	1.007643	2.083835
C	-0.364258	1.444252	0.056513
C	-3.579053	-1.111712	-0.636043
C	-3.063933	3.356016	1.772276
C	-3.819910	2.349553	2.297789
C	-1.098797	4.093511	0.484289
C	5.144508	-2.032099	-2.607994
C	5.120713	-3.221590	-0.398923
C	5.146659	-0.713551	-0.474005
C	-0.223290	-2.701036	-0.367406
C	0.399901	2.462607	-0.441528
C	0.028848	3.803810	-0.230248
C	3.168894	-1.969736	-1.162851
C	0.545813	-1.909272	-1.119175
C	1.963533	-1.962174	-1.143456
H	-0.950106	-0.948702	1.410960
H	-2.591672	-1.379254	1.862874
H	-2.132809	-3.273624	0.415614
H	-2.103559	-2.996020	-1.311819
H	-4.064394	0.219800	2.506731
H	-0.065965	0.421744	-0.119000
H	-3.679520	-1.445932	-1.669015
H	-3.887307	-0.068256	-0.597350
H	-4.286315	-1.693072	-0.022303
H	-3.338926	4.391604	1.931801
H	-4.703963	2.575158	2.879259
H	-1.388055	5.123405	0.655668
H	4.789878	-2.925172	-3.122415
H	6.236046	-2.044046	-2.620493
H	4.809567	-1.162877	-3.173910
H	4.769855	-3.209875	0.632950
H	4.762065	-4.138968	-0.865605
H	6.211862	-3.251321	-0.386067
H	6.238214	-0.710040	-0.455451
H	4.813899	0.181146	-1.000202
H	4.789730	-0.650541	0.553847
H	0.241548	-3.459828	0.251513
H	1.297127	2.234668	-1.001991
H	0.639887	4.601820	-0.630963
H	0.071720	-1.158329	-1.744897

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	C2	1.455059
N1	C10	1.445412
N1	C7	1.450768
C2	H23	1.094100
C2	H24	1.104485
C2	C3	1.504848
C3	C8	1.370615
C3	C4	1.424355
C4	C5	1.419901
C4	C9	1.413940
C5	C13	1.413401
C5	C11	1.413419
C6	C20	1.464008
C6	C14	1.533699
C6	C15	1.533654
C6	C16	1.534291
C7	C17	1.504206
C7	H26	1.094499
C7	H25	1.103248
C8	H27	1.083603
C8	C12	1.407706
C9	C18	1.367125
C9	H28	1.079493
C10	H30	1.088723
C10	H29	1.090334
C10	H31	1.102214
C11	H32	1.083288
C11	C12	1.364050
C12	H33	1.081922
C13	H34	1.083385
C13	C19	1.366043
C14	H35	1.089941
C14	H36	1.091675
C14	H37	1.089951
C15	H38	1.089954
C15	H40	1.091630
C15	H39	1.089955
C16	H43	1.089885
C16	H41	1.091718
C16	H42	1.089998
C17	C21	1.335502
C17	H44	1.083928
C18	C19	1.407532
C18	H45	1.082169
C19	H46	1.082017
C20	C22	1.205541
C21	H47	1.086374
C21	C22	1.418914

Total SCF energy

	Value	Units
Total Energy	-870.02158057	Eh
Nuclear Repulsion	1658.23208754	Eh
Electronic Energy	-2528.25366810	Eh
One Electron Energy	-4468.32270207	Eh
Two Electron Energy	1940.06903397	Eh
Potential Energy	-1735.91124877	Eh
Kinetic Energy	865.88966821	Eh
Virial Ratio	2.00477187
Dispersion correction	-0.020954238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58937	-15.60879	-0.01942
y	-14.13016	13.88251	-0.24765
z	-5.45361	5.52994	0.07633
μ [Debye]			0.66056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02158057	Eh
Final Single Point Energy	-870.0425348
Nuclear Repulsion	1658.23208754	Eh
Dispersion correction	-0.020954238	Eh

Report data

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