terbinafine_CONF66_gas

Title:	terbinafine_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465831
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_CONF66_gas
N	2.231132	-1.182930	-0.504039
C	3.384521	-0.376099	0.046468
C	2.895266	0.739024	0.913145
C	2.139832	1.806830	0.348494
C	1.582906	2.775636	1.224000
C	-4.778140	-2.071789	-1.105181
C	1.426427	-1.880562	0.572754
C	3.131184	0.701794	2.263913
C	1.909084	1.952332	-1.041180
C	2.671084	-2.118887	-1.564931
C	1.845391	2.693416	2.610551
C	2.619726	1.691871	3.120933
C	0.785718	3.813184	0.692182
C	-4.755376	-2.329172	-2.617951
C	-5.596963	-0.811772	-0.799255
C	-5.381458	-3.280366	-0.376855
C	0.082703	-2.269588	0.061713
C	1.134453	2.971220	-1.526900
C	0.552981	3.904401	-0.651114
C	-3.407374	-1.875885	-0.635587
C	-0.972272	-1.458742	0.224037
C	-2.276700	-1.715910	-0.246214
H	3.953586	-0.021128	-0.814777
H	4.020421	-1.067617	0.599494
H	2.022348	-2.731338	0.905981
H	1.341794	-1.175207	1.397976
H	3.717314	-0.106187	2.686104
H	2.393061	1.296225	-1.757531
H	3.371568	-2.834702	-1.141599
H	3.158727	-1.562650	-2.361494
H	1.809869	-2.643896	-1.968307
H	1.426837	3.446316	3.266546
H	2.830498	1.644284	4.179974
H	0.362651	4.545084	1.368640
H	-5.773515	-2.473074	-2.981325
H	-4.182187	-3.223486	-2.861251
H	-4.322040	-1.487922	-3.158698
H	-5.185199	0.062938	-1.302471
H	-6.622910	-0.945979	-1.144194
H	-5.626422	-0.606325	0.270551
H	-4.815169	-4.189637	-0.577014
H	-5.405014	-3.124440	0.701397
H	-6.405793	-3.438359	-0.716483
H	-0.034356	-3.222283	-0.439555
H	0.981716	3.070649	-2.593049
H	-0.059319	4.702979	-1.046281
H	-0.838882	-0.523713	0.766324
H	1.582803	-0.514758	-0.931056

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	C2	1.511403
N1	C7	1.514504
N1	C10	1.481575
N1	H48	1.024269
C2	H24	1.090139
C2	C3	1.494657
C2	H23	1.091596
C3	C4	1.424683
C3	C8	1.371721
C4	C5	1.419599
C4	C9	1.416195
C5	C11	1.413571
C5	C13	1.412390
C6	C14	1.534678
C6	C20	1.462155
C6	C16	1.534637
C6	C15	1.533527
C7	H25	1.090863
C7	H26	1.088889
C7	C17	1.489328
C8	H27	1.083802
C8	C12	1.405818
C9	C18	1.368981
C9	H28	1.085297
C10	H30	1.087064
C10	H29	1.087327
C10	H31	1.086296
C11	C12	1.364982
C11	H32	1.082763
C12	H33	1.080859
C13	C19	1.366357
C13	H34	1.082709
C14	H37	1.089903
C14	H36	1.089742
C14	H35	1.090576
C15	H38	1.089905
C15	H39	1.090670
C15	H40	1.089753
C16	H41	1.089734
C16	H42	1.089723
C16	H43	1.090675
C17	H44	1.082867
C17	C21	1.340445
C18	C19	1.405680
C18	H45	1.081614
C19	H46	1.081108
C20	C22	1.206494
C21	H47	1.089104
C21	C22	1.410250

Total SCF energy

	Value	Units
Total Energy	-870.41665390	Eh
Nuclear Repulsion	1670.59051059	Eh
Electronic Energy	-2541.00716449	Eh
One Electron Energy	-4472.96017650	Eh
Two Electron Energy	1931.95301201	Eh
Potential Energy	-1736.65673623	Eh
Kinetic Energy	866.24008233	Eh
Virial Ratio	2.00482149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50536	17.90221	2.39685
y	-16.11646	15.01205	-1.10440
z	-9.17357	8.64464	-0.52893
μ [Debye]			6.84134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.4166539	Eh
Dispersion correction	-0.02134379	Eh
Final Single Point Energy	-870.43799769	Eh
Nuclear Repulsion	1670.59051059	Eh

Report data

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