terbinafine_CONF191_gas

Title:	terbinafine_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433559
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_CONF191_gas
N	-2.174033	-1.528359	0.035093
C	-1.961625	-0.240107	-0.591979
C	-1.825865	0.897028	0.392264
C	-1.860029	2.244238	-0.071808
C	-1.718392	3.304734	0.861777
C	4.706517	-2.545402	-0.332809
C	-1.715925	-2.626389	-0.784383
C	-1.631901	0.656767	1.726899
C	-2.014872	2.578269	-1.438500
C	-3.550947	-1.699208	0.445280
C	-1.536036	3.006583	2.231046
C	-1.489122	1.710348	2.650636
C	-1.752655	4.640631	0.403918
C	5.305942	-1.169766	-0.651364
C	5.054150	-3.534114	-1.452320
C	5.267635	-3.054807	1.000649
C	-0.227896	-2.761607	-0.862982
C	-2.038395	3.881306	-1.853337
C	-1.909436	4.927764	-0.922510
C	3.250937	-2.422596	-0.231021
C	0.645222	-2.155870	-0.055472
C	2.052297	-2.316250	-0.159017
H	-2.774146	-0.019443	-1.304315
H	-1.044881	-0.286213	-1.187296
H	-2.116372	-3.555583	-0.363330
H	-2.123673	-2.581547	-1.810802
H	-1.589323	-0.367087	2.074542
H	-2.110051	1.794565	-2.177575
H	-4.251173	-1.744619	-0.403603
H	-3.859957	-0.870744	1.081914
H	-3.660960	-2.617804	1.022746
H	-1.428927	3.820715	2.937447
H	-1.342314	1.480482	3.697823
H	-1.647359	5.440564	1.126900
H	4.924429	-0.783000	-1.596332
H	6.392873	-1.240178	-0.726604
H	5.066330	-0.446411	0.127836
H	4.637474	-4.520607	-1.248802
H	4.663454	-3.195350	-2.411857
H	6.137280	-3.635759	-1.543974
H	4.855636	-4.031561	1.253796
H	6.353674	-3.149000	0.940351
H	5.031833	-2.369092	1.814294
H	0.142017	-3.425316	-1.637274
H	-2.155035	4.109726	-2.904533
H	-1.930918	5.955469	-1.259936
H	0.283539	-1.495866	0.726664

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	1.446836
N1	C2	1.448423
N1	C7	1.444671
C2	H23	1.102862
C2	C3	1.510047
C2	H24	1.094051
C3	C8	1.369890
C3	C4	1.425309
C4	C5	1.419963
C4	C9	1.415415
C5	C11	1.413169
C5	C13	1.412597
C6	C20	1.464293
C6	C16	1.533772
C6	C15	1.533527
C6	C14	1.534002
C7	H25	1.095922
C7	H26	1.105353
C7	C17	1.496226
C8	H27	1.082102
C8	C12	1.408442
C9	C18	1.367680
C9	H28	1.081426
C10	H30	1.089561
C10	H31	1.090591
C10	H29	1.101354
C11	H32	1.083183
C11	C12	1.363261
C12	H33	1.082124
C13	C19	1.366176
C13	H34	1.083367
C14	H35	1.090002
C14	H36	1.091805
C14	H37	1.089867
C15	H39	1.090007
C15	H40	1.091743
C15	H38	1.090049
C16	H43	1.089874
C16	H41	1.089897
C16	H42	1.091782
C17	H44	1.084838
C17	C21	1.334663
C18	C19	1.406465
C18	H45	1.082032
C19	H46	1.081894
C20	C22	1.205501
C21	H47	1.085429
C21	C22	1.419966

Total SCF energy

	Value	Units
Total Energy	-870.02330461	Eh
Nuclear Repulsion	1628.65774947	Eh
Electronic Energy	-2498.68105408	Eh
One Electron Energy	-4409.16099951	Eh
Two Electron Energy	1910.47994543	Eh
Potential Energy	-1735.90611248	Eh
Kinetic Energy	865.88280787	Eh
Virial Ratio	2.00478182
Dispersion correction	-0.019533416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52568	-15.69093	-0.16525
y	-16.69497	16.52314	-0.17183
z	-3.56690	3.29496	-0.27194
μ [Debye]			0.91922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02330461	Eh
Final Single Point Energy	-870.04283802
Nuclear Repulsion	1628.65774947	Eh
Dispersion correction	-0.019533416	Eh

Report data

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