terbinafine_CONF11_gas

Title:	terbinafine_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466832
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_CONF11_gas
N	2.319939	-1.163849	-0.331031
C	1.881140	-0.792118	1.069259
C	2.278944	0.610614	1.392778
C	1.595388	1.701311	0.781957
C	2.063652	3.017560	1.034299
C	-4.799972	-1.902619	-1.120516
C	1.599842	-2.389591	-0.851757
C	3.329857	0.844153	2.242930
C	0.470238	1.539759	-0.062343
C	3.793359	-1.308148	-0.429175
C	3.157015	3.210805	1.908838
C	3.769347	2.151594	2.514599
C	1.418740	4.111974	0.417240
C	-5.067862	-0.402521	-0.935252
C	-5.622721	-2.713495	-0.111809
C	-5.159755	-2.325640	-2.551179
C	0.175374	-2.097915	-1.155865
C	-0.135822	2.621982	-0.641281
C	0.347256	3.921804	-0.409034
C	-3.377721	-2.154653	-0.895084
C	-0.840204	-2.606296	-0.446004
C	-2.202757	-2.356443	-0.710727
H	2.346414	-1.513569	1.741538
H	0.802618	-0.942115	1.108424
H	2.141245	-2.704639	-1.745423
H	1.715500	-3.167569	-0.095780
H	3.833225	0.010639	2.719240
H	0.033625	0.560614	-0.226137
H	4.072153	-1.457309	-1.468952
H	4.104529	-2.169571	0.157231
H	4.272901	-0.411217	-0.048284
H	3.499739	4.219690	2.101107
H	4.594435	2.308810	3.194817
H	1.782979	5.112004	0.615604
H	-6.126307	-0.195729	-1.097341
H	-4.496650	0.194302	-1.646428
H	-4.811991	-0.073180	0.071722
H	-6.685931	-2.530049	-0.270882
H	-5.445843	-3.782832	-0.223891
H	-5.383168	-2.434735	0.914091
H	-4.589619	-1.762706	-3.289889
H	-4.971346	-3.386699	-2.711750
H	-6.219435	-2.140978	-2.731023
H	-0.031887	-1.475980	-2.020477
H	-1.002883	2.477973	-1.271735
H	-0.140431	4.767784	-0.873063
H	-0.625154	-3.261908	0.395299
H	2.049630	-0.378489	-0.929794

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	1.023902
N1	C10	1.483719
N1	C7	1.513981
N1	C2	1.513784
C2	H23	1.090381
C2	H24	1.089607
C2	C3	1.493509
C3	C4	1.424771
C3	C8	1.371757
C4	C9	1.415946
C4	C5	1.419669
C5	C11	1.413366
C5	C13	1.412238
C6	C14	1.535051
C6	C20	1.461896
C6	C16	1.534662
C6	C15	1.533599
C7	H26	1.090930
C7	H25	1.091335
C7	C17	1.485485
C8	C12	1.405830
C8	H27	1.083972
C9	C18	1.368826
C9	H28	1.084520
C10	H29	1.086789
C10	H31	1.086059
C10	H30	1.087542
C11	C12	1.365220
C11	H32	1.082717
C12	H33	1.080825
C13	H34	1.082626
C13	C19	1.366372
C14	H37	1.089923
C14	H36	1.090070
C14	H35	1.090569
C15	H39	1.089647
C15	H38	1.090583
C15	H40	1.089754
C16	H43	1.090580
C16	H42	1.089554
C16	H41	1.089790
C17	C21	1.339310
C17	H44	1.085041
C18	C19	1.406002
C18	H45	1.081668
C19	H46	1.081131
C20	C22	1.206336
C21	H47	1.088055
C21	C22	1.410339

Total SCF energy

	Value	Units
Total Energy	-870.41776875	Eh
Nuclear Repulsion	1667.82965600	Eh
Electronic Energy	-2538.24742476	Eh
One Electron Energy	-4467.48404229	Eh
Two Electron Energy	1929.23661754	Eh
Potential Energy	-1736.66247368	Eh
Kinetic Energy	866.24470493	Eh
Virial Ratio	2.00481742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42063	17.09530	2.67467
y	-13.40852	12.27743	-1.13109
z	-7.17716	6.85385	-0.32331
μ [Debye]			7.42700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41776875	Eh
Dispersion correction	-0.02151687	Eh
Final Single Point Energy	-870.43928562	Eh
Nuclear Repulsion	1667.829656	Eh

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