naftifine_CONF14_water

Title:	naftifine_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465654
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_CONF14_water
N	2.243046	-0.789164	-0.191218
C	1.626033	0.368238	-0.925128
C	1.735912	1.657196	-0.171274
C	0.888819	1.937434	0.941627
C	1.055629	3.170084	1.629596
C	1.826258	-2.104581	-0.794905
C	2.663306	2.584678	-0.571658
C	3.718556	-0.677936	-0.118679
C	-0.116545	1.049398	1.397557
C	2.027076	4.095471	1.182117
C	2.809648	3.813138	0.099467
C	0.241978	3.459389	2.749180
C	0.380119	-2.367750	-0.560454
C	-0.888986	1.357930	2.484878
C	-0.705620	2.570949	3.175351
C	-0.512285	-2.404836	-1.551354
C	-1.953464	-2.631205	-1.430211
C	-2.599412	-2.820046	-0.204250
C	-2.725329	-2.629770	-2.593952
C	-3.971626	-2.994721	-0.150449
C	-4.100466	-2.804945	-2.540170
C	-4.729107	-2.985555	-1.317107
H	0.589185	0.105145	-1.127354
H	2.142594	0.429023	-1.882183
H	2.445734	-2.863411	-0.316942
H	2.079521	-2.063233	-1.853881
H	3.297985	2.367249	-1.421996
H	3.989656	0.257943	0.360087
H	4.124261	-0.711815	-1.126550
H	4.103138	-1.507936	0.466672
H	-0.303309	0.113935	0.884861
H	2.136739	5.033775	1.711922
H	3.547594	4.524729	-0.245254
H	0.384308	4.400944	3.265600
H	0.090337	-2.532031	0.472809
H	-1.650927	0.663546	2.813473
H	-1.321788	2.799188	4.034822
H	-0.156140	-2.238183	-2.564419
H	-2.034008	-2.825242	0.718815
H	-2.240350	-2.483383	-3.551823
H	-4.455438	-3.136069	0.807214
H	-4.679714	-2.797099	-3.454107
H	-5.801862	-3.118688	-1.269467
H	1.896703	-0.782351	0.772975

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	1.502967
N1	C8	1.481473
N1	H44	1.024533
N1	C6	1.506145
C2	C3	1.497258
C2	H24	1.089259
C2	H23	1.088654
C3	C7	1.371346
C3	C4	1.426411
C4	C5	1.421462
C4	C9	1.416770
C5	C10	1.414315
C5	C12	1.413928
C6	H26	1.089625
C6	H25	1.089964
C6	C13	1.488470
C7	C11	1.407458
C7	H27	1.083129
C8	H28	1.085625
C8	H30	1.086020
C8	H29	1.086990
C9	C14	1.368987
C9	H31	1.082972
C10	C11	1.365380
C10	H32	1.083113
C11	H33	1.081554
C12	H34	1.083270
C12	C15	1.367073
C13	C16	1.334033
C13	H35	1.085631
C14	C15	1.407761
C14	H36	1.081988
C15	H37	1.081872
C16	H38	1.086698
C16	C17	1.463870
C17	C19	1.396449
C17	C18	1.398531
C18	H39	1.082478
C18	C20	1.384333
C19	H40	1.083582
C19	C21	1.387293
C20	H41	1.082207
C20	C22	1.391026
C21	H42	1.082068
C21	C22	1.386972
C22	H43	1.082034

Solvation input


CPCM Dielectric	-0.11054096Eh
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	-868.14191039	Eh
Nuclear Repulsion	1643.92594475	Eh
Electronic Energy	-2512.06785515	Eh
One Electron Energy	-4416.71493951	Eh
Two Electron Energy	1904.64708436	Eh
Potential Energy	-1732.11747216	Eh
Kinetic Energy	863.97556177	Eh
Virial Ratio	2.00482230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.71369	-3.81275	3.90093
y	-6.13665	4.80322	-1.33342
z	-2.60627	2.15368	-0.45258
μ [Debye]			10.54161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14191039	Eh
Dispersion correction	-0.02002676	Eh
Final Single Point Energy	-868.16193715	Eh
CPCM Dielectric	-0.11054096	Eh
Nuclear Repulsion	1643.92594475	Eh

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