pentuflen_CONF205_water

Title:	pentuflen_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/217910
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
pentuflen_CONF205_water
F	-3.784550	-2.254068	1.040770
O	-1.002478	-2.338853	-0.029522
N	0.094673	-0.459389	0.635184
N	-4.435302	-0.073111	0.760329
N	-3.908563	1.128231	0.466418
C	2.054598	1.502758	-0.088731
C	2.935618	2.183514	-1.137579
C	2.978073	1.521207	-2.515236
C	2.415222	0.059691	0.190547
C	2.068474	2.307595	1.214276
C	1.586360	1.340613	-3.110815
C	3.858379	2.342927	-3.450259
C	1.435536	-0.883693	0.540225
C	3.743562	-0.357219	0.172679
C	1.795305	-2.197152	0.839237
C	4.104678	-1.664821	0.456493
C	3.123512	-2.586652	0.786290
C	-1.018884	-1.168407	0.324074
C	-2.279502	-0.430100	0.457972
C	-2.620619	0.936351	0.281080
C	-3.493125	-1.007313	0.755026
C	-1.743698	2.070657	-0.111470
C	-5.824288	-0.210038	1.134036
H	1.035697	1.530978	-0.481481
H	3.955620	2.294127	-0.755077
H	2.557922	3.205171	-1.257457
H	3.432887	0.529929	-2.416049
H	1.741511	3.333994	1.040293
H	1.413530	1.879639	1.976873
H	3.073713	2.342435	1.638032
H	1.051185	2.292771	-3.163441
H	1.645532	0.941586	-4.125296
H	0.972755	0.645956	-2.533978
H	4.865315	2.466175	-3.046743
H	3.442203	3.341101	-3.607778
H	3.952391	1.868039	-4.428309
H	4.519369	0.354886	-0.077885
H	1.046519	-2.915487	1.134660
H	-0.052848	0.476227	0.975854
H	5.145522	-1.957960	0.423580
H	3.387358	-3.609638	1.019785
H	-1.160041	1.834537	-1.001954
H	-2.344452	2.950160	-0.334453
H	-1.050507	2.353909	0.684009
H	-5.949330	-0.097689	2.209381
H	-6.394379	0.559796	0.623872
H	-6.202348	-1.180725	0.827288

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.311860
O2	C18	1.222801
N3	C13	1.409597
N3	C18	1.356284
N3	H39	1.006576
N4	C23	1.444883
N4	N5	1.344269
N4	C21	1.326823
N5	C20	1.315282
C6	C10	1.531595
C6	C7	1.529610
C6	C9	1.513436
C6	H24	1.092341
C7	C8	1.529180
C7	H26	1.095814
C7	H25	1.094964
C8	C12	1.524608
C8	C11	1.524531
C8	H27	1.095137
C9	C13	1.404291
C9	C14	1.392343
C10	H29	1.092544
C10	H30	1.091462
C10	H28	1.091178
C11	H31	1.093520
C11	H32	1.091740
C11	H33	1.091696
C12	H35	1.092871
C12	H34	1.091758
C12	H36	1.091301
C13	C15	1.394280
C14	C16	1.385921
C14	H37	1.082475
C15	C17	1.385153
C15	H38	1.078870
C16	C17	1.386083
C16	H40	1.081836
C17	H41	1.081959
C18	C19	1.467032
C19	C20	1.419451
C19	C21	1.376335
C20	C22	1.486518
C22	H44	1.092489
C22	H42	1.090582
C22	H43	1.088188
C23	H45	1.088405
C23	H47	1.085936
C23	H46	1.085318

Solvation input


CPCM Dielectric	-0.03276978Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1039.81115332	Eh
Nuclear Repulsion	1977.52094650	Eh
Electronic Energy	-3017.33209983	Eh
One Electron Energy	-5343.39766351	Eh
Two Electron Energy	2326.06556368	Eh
Potential Energy	-2075.10086378	Eh
Kinetic Energy	1035.28971045	Eh
Virial Ratio	2.00436732
Dispersion correction	-0.024249233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.87952	-26.14552	-0.26600
y	25.99880	-24.06215	1.93665
z	-14.13795	14.90753	0.76959
μ [Debye]			5.33998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1039.81115332	Eh
CPCM Dielectric	-0.03276978	Eh
Nuclear Repulsion	1977.5209465	Eh
Dispersion correction	-0.024249233	Eh

Report data

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