naftifine_CONF87_water

Title:	naftifine_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435931
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF87_water
N	-2.146036	-1.023909	0.382369
C	-1.531659	-0.858310	-0.929959
C	-1.812372	0.480500	-1.554810
C	-1.178806	1.666522	-1.076891
C	-1.474379	2.909517	-1.700332
C	-1.551931	-2.157681	1.084066
C	-2.678080	0.570061	-2.614873
C	-3.579002	-1.196637	0.256431
C	-0.245296	1.660048	-0.011080
C	-2.379995	2.949160	-2.786812
C	-2.965521	1.801194	-3.237822
C	-0.849879	4.089550	-1.231608
C	-0.152745	-1.859134	1.513492
C	0.348775	2.816893	0.415946
C	0.040872	4.048301	-0.195285
C	0.913783	-2.549575	1.107913
C	2.311766	-2.275239	1.454614
C	2.731561	-1.058186	2.001590
C	3.276499	-3.253226	1.202823
C	4.066688	-0.838209	2.297869
C	4.613714	-3.034279	1.501195
C	5.014858	-1.824881	2.050650
H	-1.863022	-1.648544	-1.622174
H	-0.452225	-0.985867	-0.827300
H	-1.578554	-3.080563	0.483027
H	-2.160834	-2.347484	1.972833
H	-3.155031	-0.330437	-2.983602
H	-4.032377	-1.295234	1.243342
H	-3.859451	-2.082072	-0.333653
H	-4.029515	-0.326624	-0.221316
H	0.009628	0.728997	0.476524
H	-2.594154	3.901343	-3.256972
H	-3.652804	1.828751	-4.073310
H	-1.087364	5.030452	-1.713340
H	-0.036677	-1.016059	2.188755
H	1.060645	2.786264	1.230646
H	0.513008	4.956830	0.154982
H	0.757111	-3.401844	0.451311
H	2.014567	-0.267015	2.184057
H	2.972334	-4.198047	0.767898
H	4.371735	0.112556	2.715731
H	5.342667	-3.808467	1.299831
H	6.057793	-1.647468	2.278274

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	C6	1.459719
N1	C2	1.458454
N1	C8	1.448823
C2	H24	1.091782
C2	H23	1.101559
C2	C3	1.503879
C3	C4	1.427046
C3	C7	1.371570
C4	C5	1.421646
C4	C9	1.416840
C5	C12	1.414984
C5	C10	1.414974
C6	H25	1.101666
C6	H26	1.093935
C6	C13	1.493740
C7	C11	1.409389
C7	H27	1.083670
C8	H30	1.090012
C8	H29	1.100384
C8	H28	1.090534
C9	H31	1.081480
C9	C14	1.368781
C10	H32	1.083313
C10	C11	1.365312
C11	H33	1.082200
C12	H34	1.083403
C12	C15	1.367152
C13	C16	1.333674
C13	H35	1.086383
C14	H36	1.082328
C14	C15	1.408820
C15	H37	1.082139
C16	C17	1.466226
C16	H38	1.087214
C17	C18	1.398795
C17	C19	1.396627
C18	C20	1.385184
C18	H39	1.083202
C19	H40	1.083680
C19	C21	1.387482
C20	H41	1.082412
C20	C22	1.390563
C21	C22	1.387610
C21	H42	1.082260
C22	H43	1.082128

Solvation input


CPCM Dielectric	-0.02234439Eh
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	-867.67345926	Eh
Nuclear Repulsion	1626.65935407	Eh
Electronic Energy	-2494.33281332	Eh
One Electron Energy	-4403.65439488	Eh
Two Electron Energy	1909.32158155	Eh
Potential Energy	-1731.29875158	Eh
Kinetic Energy	863.62529233	Eh
Virial Ratio	2.00468741
Dispersion correction	-0.019247337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04969	4.88314	-0.16655
y	-6.90263	6.43851	-0.46413
z	2.10710	-2.28292	-0.17582
μ [Debye]			1.33067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67345926	Eh
Final Single Point Energy	-867.69270659
CPCM Dielectric	-0.02234439	Eh
Nuclear Repulsion	1626.65935407	Eh
Dispersion correction	-0.019247337	Eh

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