pefurazoate_CONF15_water

Title:	pefurazoate_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210948
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF15_water
O	0.105466	-0.859438	0.921229
O	-3.558992	0.306116	-0.158439
O	-1.674402	-0.432858	2.203338
O	0.708923	0.660971	-2.162901
N	-0.402818	1.518294	-0.366816
N	1.935075	1.331250	-0.379473
N	3.566289	2.314211	0.727668
C	-0.507090	1.392877	1.090505
C	-1.482135	2.389322	1.706244
C	-1.667380	1.502889	-1.105719
C	-0.795051	-0.064287	1.467231
C	0.702166	1.121557	-1.042002
C	-1.227191	2.606822	3.190710
C	-2.452543	0.248037	-0.942093
C	0.056430	-2.267993	1.203059
C	1.184869	-2.926195	0.443344
C	-2.288020	-1.018854	-1.397381
C	0.994067	-2.914649	-1.074315
C	3.004340	0.466007	-0.415192
C	2.338514	2.431030	0.320114
C	-3.353688	-1.790000	-0.847268
C	-4.089447	-0.932211	-0.103350
C	3.988640	1.085289	0.283188
C	2.204473	-3.410490	-1.797803
C	2.864369	-2.719661	-2.721105
H	0.471365	1.599519	1.525882
H	-1.355560	3.342438	1.188986
H	-2.516715	2.082746	1.551904
H	-1.449042	1.678106	-2.155725
H	-2.261870	2.353936	-0.775995
H	-0.209402	2.956350	3.371658
H	-1.906933	3.364976	3.578419
H	-1.379841	1.701568	3.776244
H	-0.914291	-2.670854	0.904464
H	0.175543	-2.421861	2.276959
H	1.253541	-3.958574	0.794013
H	2.129984	-2.447792	0.715809
H	-1.500722	-1.365073	-2.046463
H	0.753973	-1.910501	-1.427456
H	0.134678	-3.547446	-1.320523
H	2.967732	-0.490914	-0.908287
H	1.709158	3.296080	0.459650
H	-3.545496	-2.840624	-0.991672
H	-4.984603	-1.050226	0.485491
H	4.978494	0.714391	0.493561
H	2.558188	-4.401880	-1.526733
H	3.740174	-3.122067	-3.213901
H	2.544130	-1.730911	-3.032512

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	1.437310
O1	C11	1.319589
O2	C14	1.357098
O2	C22	1.348284
O3	C11	1.204556
O4	C12	1.211858
N5	C8	1.466420
N5	C10	1.464695
N5	C12	1.354351
N6	C12	1.415267
N6	C19	1.375954
N6	C20	1.364442
N7	C23	1.373387
N7	C20	1.298914
C8	C11	1.532374
C8	C9	1.524057
C8	H26	1.090701
C9	C13	1.521822
C9	H27	1.091791
C9	H28	1.090030
C10	C14	1.489264
C10	H30	1.089228
C10	H29	1.086685
C13	H31	1.091241
C13	H32	1.089571
C13	H33	1.088870
C14	C17	1.356233
C15	C16	1.511215
C15	H34	1.092591
C15	H35	1.091386
C16	C18	1.529649
C16	H37	1.093777
C16	H36	1.092470
C17	C21	1.425812
C17	H38	1.077503
C18	C24	1.494783
C18	H40	1.095262
C18	H39	1.091177
C19	C23	1.356500
C19	H41	1.077117
C20	H42	1.078828
C21	C22	1.352981
C21	H43	1.077708
C22	H44	1.077945
C23	H45	1.077791
C24	C25	1.328606
C24	H46	1.086944
C25	H48	1.084967
C25	H47	1.082503

Solvation input


CPCM Dielectric	-0.03828330Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1165.01497459	Eh
Nuclear Repulsion	2423.90272360	Eh
Electronic Energy	-3588.91769819	Eh
One Electron Energy	-6404.36037311	Eh
Two Electron Energy	2815.44267492	Eh
Potential Energy	-2325.04300116	Eh
Kinetic Energy	1160.02802657	Eh
Virial Ratio	2.00429899
Dispersion correction	-0.031602571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.53133	-2.67561	-1.14427
y	-8.32975	7.56717	-0.76258
z	3.79231	-3.43879	0.35352
μ [Debye]			3.60887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01497459	Eh
Final Single Point Energy	-1165.04657716
CPCM Dielectric	-0.0382833	Eh
Nuclear Repulsion	2423.9027236	Eh
Dispersion correction	-0.031602571	Eh

Report data

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