terbinafine_CONF105_gas

Title:	terbinafine_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466831
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF105_gas
N	1.148015	-2.800151	-1.082411
C	1.677675	-2.672186	0.266069
C	1.311005	-1.337224	0.857868
C	1.911950	-0.131934	0.383619
C	1.472791	1.118470	0.905290
C	-3.593847	0.265480	0.584053
C	1.539974	0.896704	-2.957119
C	0.361401	-1.259117	1.839718
C	2.925522	-0.124082	-0.589236
C	-0.271261	-3.096661	-1.109808
C	0.494880	1.146453	1.917858
C	-0.043536	-0.021955	2.379812
C	2.042867	2.321474	0.409421
C	-4.773905	0.494953	-0.383461
C	-3.762964	1.149739	1.826698
C	-3.519306	-1.215057	0.973856
C	0.467549	0.449934	-2.244781
C	3.465550	1.061792	-1.049982
C	3.024852	2.298088	-0.538335
C	-2.389193	0.650012	-0.131956
C	-0.342401	1.353883	-1.559718
C	-1.425917	0.978478	-0.797814
H	2.763965	-2.780581	0.226767
H	1.320680	-3.466115	0.937876
H	2.162557	0.211138	-3.514100
H	1.737344	1.952378	-3.087911
H	-0.087646	-2.169799	2.216946
H	3.284381	-1.055509	-1.002902
H	-0.592800	-3.258206	-2.138160
H	-0.841406	-2.252395	-0.716002
H	-0.553174	-3.982476	-0.524937
H	0.183435	2.098049	2.329707
H	-0.775144	-0.004723	3.177113
H	1.710683	3.264492	0.826398
H	-4.855653	1.540232	-0.677881
H	-5.698014	0.211377	0.121166
H	-4.680380	-0.112247	-1.282933
H	-2.939990	1.015198	2.527578
H	-3.820624	2.205101	1.563443
H	-4.686540	0.878848	2.338552
H	-3.410358	-1.853416	0.097386
H	-2.682347	-1.408739	1.643932
H	-4.436357	-1.503555	1.487714
H	0.300476	-0.614067	-2.138847
H	4.276486	1.036639	-1.766979
H	3.473285	3.218098	-0.888308
H	-0.137209	2.416855	-1.653795
H	1.649999	-3.530469	-1.568587

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H48	1.010801
N1	C2	1.454412
N1	C10	1.450177
C2	H23	1.092392
C2	H24	1.099588
C2	C3	1.505588
C3	C8	1.368166
C3	C4	1.427855
C4	C9	1.404933
C4	C5	1.424258
C5	C11	1.407973
C5	C13	1.420595
C6	C20	1.453178
C6	C15	1.534497
C6	C14	1.543139
C6	C16	1.532805
C7	H25	1.080666
C7	H26	1.081901
C7	C17	1.362763
C8	C12	1.409342
C8	H27	1.083183
C9	H28	1.080489
C9	C18	1.382105
C10	H29	1.089492
C10	H31	1.098279
C10	H30	1.092215
C11	H32	1.082660
C11	C12	1.366920
C12	H33	1.082237
C13	H34	1.083282
C13	C19	1.364948
C14	H36	1.090432
C14	H35	1.089024
C14	H37	1.089261
C15	H38	1.089321
C15	H39	1.089228
C15	H40	1.090123
C16	H42	1.089502
C16	H43	1.090075
C16	H41	1.089758
C17	H44	1.082235
C17	C21	1.393720
C18	H45	1.082744
C18	C19	1.408696
C19	H46	1.081662
C20	C22	1.216206
C21	C22	1.376747
C21	H47	1.086676

Total SCF energy

	Value	Units
Total Energy	-870.35074597	Eh
Nuclear Repulsion	1825.55173848	Eh
Electronic Energy	-2695.90248446	Eh
One Electron Energy	-4782.93401191	Eh
Two Electron Energy	2087.03152745	Eh
Potential Energy	-1736.60104692	Eh
Kinetic Energy	866.25030095	Eh
Virial Ratio	2.00473356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.71502	16.50455	-0.21047
y	-7.86409	8.29754	0.43345
z	-0.97789	-0.34196	-1.31985
μ [Debye]			3.57137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.35074597	Eh
Dispersion correction	-0.02978351	Eh
Final Single Point Energy	-870.38052948	Eh
Nuclear Repulsion	1825.55173848	Eh

Report data

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