naftifine_CONF8_water

Title:	naftifine_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466699
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF8_water
N	1.514741	-0.286930	-0.803506
C	2.210787	1.040912	-0.921424
C	2.349949	1.715063	0.408734
C	1.242836	2.385331	1.009042
C	1.418987	2.979398	2.288815
C	1.019612	-0.768558	-2.141208
C	3.556863	1.676806	1.058565
C	2.359737	-1.299423	-0.126451
C	-0.026954	2.495300	0.390992
C	2.679112	2.904607	2.926259
C	3.728541	2.273875	2.321754
C	0.333289	3.644704	2.904065
C	0.070107	-1.908039	-1.976771
C	-1.057849	3.149815	1.010322
C	-0.880848	3.729303	2.281314
C	-1.240837	-1.683545	-1.859949
C	-2.295601	-2.668807	-1.624766
C	-2.060082	-4.045754	-1.560664
C	-3.598845	-2.206596	-1.429018
C	-3.096963	-4.924705	-1.298836
C	-4.636965	-3.086810	-1.163351
C	-4.388694	-4.449894	-1.095584
H	1.634308	1.640721	-1.624430
H	3.183312	0.845530	-1.371168
H	1.900291	-1.030819	-2.726474
H	0.527856	0.082691	-2.609258
H	4.394598	1.172029	0.592971
H	1.798863	-2.223775	-0.022850
H	2.633520	-0.941276	0.861026
H	3.251631	-1.467836	-0.724948
H	-0.201211	2.071612	-0.590340
H	2.798285	3.362384	3.900856
H	4.693011	2.224995	2.808655
H	0.482215	4.090886	3.879947
H	0.485695	-2.907546	-1.924687
H	-2.017352	3.225362	0.516351
H	-1.705518	4.242536	2.758303
H	-1.584487	-0.653718	-1.922247
H	-1.062673	-4.437939	-1.713654
H	-3.796777	-1.142427	-1.478868
H	-2.898047	-5.987292	-1.250161
H	-5.638275	-2.706958	-1.008534
H	-5.194429	-5.140803	-0.886058
H	0.680713	-0.153495	-0.223099

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	1.503845
N1	C6	1.505512
N1	C8	1.482418
N1	H44	1.024832
C2	C3	1.497720
C2	H23	1.089181
C2	H24	1.089150
C3	C7	1.371271
C3	C4	1.426649
C4	C5	1.421887
C4	C9	1.416491
C5	C10	1.414158
C5	C12	1.414180
C6	H26	1.088816
C6	H25	1.089455
C6	C13	1.492319
C7	H27	1.083226
C7	C11	1.407697
C8	H30	1.087215
C8	H29	1.085512
C8	H28	1.086158
C9	C14	1.369198
C9	H31	1.083000
C10	C11	1.365485
C10	H32	1.083329
C11	H33	1.081510
C12	H34	1.083330
C12	C15	1.367152
C13	H35	1.083716
C13	C16	1.335148
C14	C15	1.408033
C14	H36	1.081832
C15	H37	1.082131
C16	H38	1.087437
C16	C17	1.462388
C17	C18	1.398414
C17	C19	1.396568
C18	C20	1.384280
C18	H39	1.082608
C19	C21	1.386740
C19	H40	1.083567
C20	C22	1.391160
C20	H41	1.082140
C21	C22	1.387166
C21	H42	1.082071
C22	H43	1.081880

Solvation input


CPCM Dielectric	-0.11007643Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-868.14042659	Eh
Nuclear Repulsion	1614.49271956	Eh
Electronic Energy	-2482.63314615	Eh
One Electron Energy	-4357.71196989	Eh
Two Electron Energy	1875.07882374	Eh
Potential Energy	-1732.11400801	Eh
Kinetic Energy	863.97358142	Eh
Virial Ratio	2.00482288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.25959	-1.62583	2.63376
y	-5.58659	5.05179	-0.53481
z	-4.52516	3.21291	-1.31225
μ [Debye]			7.60193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14042659	Eh
Dispersion correction	-0.01915233	Eh
Final Single Point Energy	-868.15957892	Eh
CPCM Dielectric	-0.11007643	Eh
Nuclear Repulsion	1614.49271956	Eh

Report data

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