prometon_CONF4_water

Title:	prometon_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402706
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometon_CONF4_water
O	-0.342926	3.504408	-0.047486
N	-2.346722	-0.506609	0.166508
N	2.236171	-0.231569	0.306557
N	-0.049495	-0.445816	0.194207
N	1.007478	1.675403	0.118307
N	-1.349085	1.534001	0.045960
C	-2.442375	-1.955215	0.106377
C	2.510876	-1.656937	0.224446
C	-2.373252	-2.463645	-1.327889
C	-3.728932	-2.390387	0.788413
C	3.806215	-1.951203	0.962366
C	2.574516	-2.133719	-1.220910
C	-1.213075	0.202109	0.129081
C	1.028402	0.331977	0.196751
C	-0.201880	2.186505	0.043124
C	0.822023	4.320413	-0.065461
H	-1.599475	-2.362863	0.664289
H	1.697374	-2.176821	0.730372
H	-3.199342	0.016377	0.034191
H	3.023864	0.391881	0.210413
H	-1.452794	-2.147138	-1.819366
H	-3.216084	-2.092203	-1.913870
H	-2.404532	-3.553739	-1.349787
H	-3.829159	-3.474771	0.748250
H	-3.747818	-2.091468	1.836641
H	-4.603411	-1.959709	0.295418
H	4.038252	-3.014509	0.906964
H	4.644693	-1.407293	0.521504
H	3.739797	-1.677870	2.015528
H	1.647793	-1.918750	-1.754056
H	2.738098	-3.211396	-1.261209
H	3.394085	-1.650167	-1.756061
H	1.457406	4.102971	-0.923815
H	1.406868	4.215654	0.848166
H	0.463853	5.344158	-0.140738

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.328523
O1	C16	1.422425
N2	C7	1.453005
N2	C13	1.337474
N2	H19	1.008951
N3	H20	1.009155
N3	C14	1.337291
N3	C8	1.453918
N4	C13	1.333404
N4	C14	1.329222
N5	C14	1.345877
N5	C15	1.315076
N6	C15	1.319791
N6	C13	1.341396
C7	H17	1.089919
C7	C9	1.523285
C7	C10	1.519795
C8	H18	1.089966
C8	C12	1.523294
C8	C11	1.519546
C9	H21	1.090399
C9	H22	1.091654
C9	H23	1.090763
C10	H26	1.092356
C10	H25	1.090179
C10	H24	1.089746
C11	H27	1.089739
C11	H29	1.090079
C11	H28	1.092357
C12	H32	1.091743
C12	H31	1.090766
C12	H30	1.090537
C16	H35	1.087201
C16	H33	1.089846
C16	H34	1.089831

Solvation input


CPCM Dielectric	-0.02635008Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-741.64087466	Eh
Nuclear Repulsion	1158.83319455	Eh
Electronic Energy	-1900.47406921	Eh
One Electron Energy	-3307.77723090	Eh
Two Electron Energy	1407.30316169	Eh
Potential Energy	-1479.98662725	Eh
Kinetic Energy	738.34575259	Eh
Virial Ratio	2.00446284
Dispersion correction	-0.013118341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84328	-2.91605	0.92723
y	-17.40601	16.13429	-1.27172
z	-2.51210	2.37765	-0.13446
μ [Debye]			4.01500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-741.64087466	Eh
Final Single Point Energy	-741.653993
CPCM Dielectric	-0.02635008	Eh
Nuclear Repulsion	1158.83319455	Eh
Dispersion correction	-0.013118341	Eh

Report data

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