terbinafine_CONF51_gas

Title:	terbinafine_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433532
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_CONF51_gas
N	-1.482385	-0.378775	-1.103355
C	-1.021810	0.978987	-1.321454
C	-1.258085	1.885777	-0.143861
C	-2.578035	2.179151	0.306479
C	-2.753447	3.073436	1.395532
C	5.085906	-3.303655	-0.511150
C	-0.920366	-1.034196	0.067430
C	-0.191242	2.462996	0.493158
C	-3.730448	1.624688	-0.299261
C	-1.386692	-1.177258	-2.302181
C	-1.619500	3.639124	2.022186
C	-0.364220	3.339044	1.581897
C	-4.060660	3.387300	1.831147
C	5.762980	-3.196463	0.861170
C	5.713123	-2.291077	-1.477337
C	5.260794	-4.723436	-1.064206
C	0.557509	-1.288461	0.002690
C	-4.982700	1.952792	0.141808
C	-5.153185	2.842800	1.218128
C	3.657861	-3.012537	-0.371355
C	1.091713	-2.502239	-0.153290
C	2.483525	-2.762862	-0.261378
H	-1.564167	1.370064	-2.189448
H	0.044683	1.026893	-1.596228
H	-1.151304	-0.422802	0.943277
H	-1.449029	-1.981662	0.203152
H	0.812991	2.244720	0.148528
H	-3.614309	0.909812	-1.100715
H	-1.805590	-2.168104	-2.120387
H	-0.362108	-1.313891	-2.676393
H	-1.973652	-0.714724	-3.098043
H	-1.763500	4.316586	2.855083
H	0.503079	3.772966	2.061524
H	-4.183408	4.071702	2.661891
H	5.653302	-2.195200	1.277565
H	6.829389	-3.412327	0.772202
H	5.332336	-3.903872	1.569620
H	5.599049	-1.272061	-1.107654
H	6.779707	-2.492553	-1.594099
H	5.248153	-2.345926	-2.461607
H	4.823413	-5.463340	-0.393903
H	4.784117	-4.828569	-2.038723
H	6.321446	-4.954838	-1.178823
H	1.219285	-0.430115	0.062876
H	-5.851539	1.517999	-0.334681
H	-6.149899	3.090990	1.558496
H	0.434932	-3.366770	-0.211806

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	C7	1.454709
N1	C2	1.450246
N1	C10	1.443578
C2	H23	1.095676
C2	C3	1.504932
C2	H24	1.102362
C3	C4	1.425182
C3	C8	1.370084
C4	C9	1.415064
C4	C5	1.420053
C5	C13	1.413180
C5	C11	1.413695
C6	C20	1.464105
C6	C16	1.533700
C6	C14	1.534008
C6	C15	1.533699
C7	H26	1.093434
C7	H25	1.092814
C7	C17	1.500985
C8	H27	1.083927
C8	C12	1.408096
C9	C18	1.367600
C9	H28	1.080215
C10	H30	1.099307
C10	H31	1.091722
C10	H29	1.091009
C11	H32	1.083240
C11	C12	1.363683
C12	H33	1.081914
C13	H34	1.083332
C13	C19	1.365973
C14	H37	1.089855
C14	H36	1.091669
C14	H35	1.089927
C15	H38	1.089987
C15	H39	1.091708
C15	H40	1.089951
C16	H43	1.091635
C16	H42	1.089935
C16	H41	1.089984
C17	C21	1.335276
C17	H44	1.085508
C18	C19	1.406998
C18	H45	1.082113
C19	H46	1.082076
C20	C22	1.205611
C21	C22	1.420123
C21	H47	1.087290

Total SCF energy

	Value	Units
Total Energy	-870.02322245	Eh
Nuclear Repulsion	1616.60722421	Eh
Electronic Energy	-2486.63044666	Eh
One Electron Energy	-4384.96724954	Eh
Two Electron Energy	1898.33680288	Eh
Potential Energy	-1735.91438602	Eh
Kinetic Energy	865.89116357	Eh
Virial Ratio	2.00477203
Dispersion correction	-0.020251920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.06901	-22.75700	0.31200
y	-17.81673	17.72389	-0.09284
z	-7.55758	7.42668	-0.13090
μ [Debye]			0.89180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02322245	Eh
Final Single Point Energy	-870.04347437
Nuclear Repulsion	1616.60722421	Eh
Dispersion correction	-0.020251920	Eh

Report data

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