naftifine_CONF34_gas

Title:	naftifine_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465651
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_CONF34_gas
N	2.674966	-1.068235	0.000463
C	3.153825	0.308854	0.403235
C	2.081561	1.339168	0.275336
C	0.972490	1.344312	1.168384
C	-0.080492	2.266203	0.930309
C	2.065861	-1.117513	-1.400269
C	2.147307	2.249644	-0.748244
C	3.752866	-2.072303	0.172139
C	0.853801	0.464831	2.269754
C	0.020824	3.175955	-0.147180
C	1.117032	3.182203	-0.961005
C	-1.213314	2.258397	1.774592
C	0.595754	-0.898180	-1.358850
C	-0.256222	0.479823	3.070215
C	-1.307546	1.378242	2.815612
C	-0.263185	-1.922838	-1.378629
C	-1.713222	-1.832650	-1.253211
C	-2.502481	-2.875458	-1.738505
C	-2.335817	-0.742332	-0.641302
C	-3.882773	-2.819071	-1.645200
C	-3.713842	-0.691327	-0.541390
C	-4.490958	-1.725890	-1.047210
H	4.001648	0.538116	-0.242527
H	3.532290	0.216891	1.422753
H	2.299598	-2.105414	-1.796560
H	2.597489	-0.377155	-1.997873
H	3.003363	2.253942	-1.413026
H	4.157134	-2.010892	1.179441
H	4.544086	-1.874540	-0.547128
H	3.350956	-3.067995	0.004374
H	1.663163	-0.207408	2.534264
H	-0.785230	3.879104	-0.315340
H	1.195090	3.891123	-1.773171
H	-2.008565	2.969074	1.587221
H	0.239757	0.122601	-1.307371
H	-0.321684	-0.194010	3.913612
H	-2.178950	1.380099	3.455461
H	0.131919	-2.928084	-1.513827
H	-2.032377	-3.733642	-2.203766
H	-1.742574	0.056622	-0.213144
H	-4.482888	-3.630118	-2.034388
H	-4.186443	0.153227	-0.058411
H	-5.568646	-1.683398	-0.965951
H	1.908994	-1.312694	0.633701

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	C8	1.483069
N1	H44	1.023457
N1	C6	1.528230
N1	C2	1.512582
C2	C3	1.492533
C2	H24	1.091380
C2	H23	1.090125
C3	C4	1.423938
C3	C7	1.371497
C4	C9	1.414422
C4	C5	1.419625
C5	C10	1.413823
C5	C12	1.412855
C6	H25	1.089783
C6	C13	1.486956
C6	H26	1.089903
C7	H27	1.083875
C7	C11	1.405845
C8	H28	1.087134
C8	H30	1.086775
C8	H29	1.087421
C9	H31	1.084868
C9	C14	1.368617
C10	H32	1.082783
C10	C11	1.365292
C11	H33	1.080867
C12	H34	1.082864
C12	C15	1.366483
C13	H35	1.082302
C13	C16	1.337195
C14	H36	1.081506
C14	C15	1.406151
C15	H37	1.081090
C16	C17	1.458242
C16	H38	1.088534
C17	C19	1.396728
C17	C18	1.394951
C18	H39	1.083488
C18	C20	1.384591
C19	C21	1.382583
C19	H40	1.083321
C20	H41	1.081389
C20	C22	1.386552
C21	C22	1.389275
C21	H42	1.081615
C22	H43	1.081582

Total SCF energy

	Value	Units
Total Energy	-868.05306394	Eh
Nuclear Repulsion	1724.70046356	Eh
Electronic Energy	-2592.75352750	Eh
One Electron Energy	-4578.77048571	Eh
Two Electron Energy	1986.01695821	Eh
Potential Energy	-1732.06066059	Eh
Kinetic Energy	864.00759664	Eh
Virial Ratio	2.00468221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.69998	-6.68136	3.01862
y	-7.07715	5.88410	-1.19305
z	-1.44680	1.50911	0.06230
μ [Debye]			8.25177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.05306394	Eh
Dispersion correction	-0.02326378	Eh
Final Single Point Energy	-868.07632772	Eh
Nuclear Repulsion	1724.70046356	Eh

Report data

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