pefurazoate_CONF1819_water

Title:	pefurazoate_CONF1819_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435398
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1819_water
O	1.207240	-1.600821	-0.179457
O	-2.382374	2.423018	0.760968
O	0.220444	-2.599771	-1.926623
O	1.267507	0.597141	-2.135536
N	-0.226881	0.603785	-0.443467
N	1.299745	2.378417	-0.736997
N	1.430242	4.505108	-0.174516
C	-0.791047	-0.635666	-0.966708
C	-1.619720	-0.462925	-2.237671
C	-0.501135	0.889554	0.967289
C	0.276131	-1.716275	-1.108117
C	0.784769	1.131404	-1.156647
C	-2.744509	0.546951	-2.079608
C	-1.921418	1.234806	1.216206
C	2.307320	-2.526034	-0.127358
C	2.216543	-3.394988	1.106915
C	-2.926328	0.555383	1.818871
C	1.012898	-4.323341	1.122521
C	2.627193	2.731989	-0.851917
C	0.627602	3.497719	-0.335793
C	-4.086757	1.382414	1.723956
C	-3.695729	2.498313	1.069000
C	2.683737	4.034535	-0.482439
C	0.950479	-5.257746	2.289866
C	1.825678	-5.346002	3.285612
H	-1.476190	-1.005169	-0.195564
H	-0.984731	-0.187222	-3.079727
H	-2.047193	-1.436625	-2.478596
H	0.165769	1.670014	1.328935
H	-0.262763	0.000506	1.554561
H	-3.351465	0.570841	-2.984591
H	-3.405182	0.290512	-1.249274
H	-2.372162	1.557512	-1.915548
H	3.206733	-1.912129	-0.091766
H	2.344858	-3.129384	-1.034084
H	2.224030	-2.764989	2.000322
H	3.138811	-3.981477	1.136367
H	-2.851455	-0.419546	2.273624
H	0.989973	-4.918369	0.202909
H	0.082978	-3.744476	1.109478
H	3.389921	2.034394	-1.152110
H	-0.442388	3.527438	-0.215240
H	-5.076613	1.170136	2.093154
H	-4.211506	3.396137	0.769157
H	3.557700	4.661943	-0.417977
H	0.089815	-5.920033	2.299023
H	1.685683	-6.060577	4.086609
H	2.708856	-4.722331	3.352000

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	C11	1.320115
O1	C15	1.438370
O2	C22	1.351094
O2	C14	1.353355
O3	C11	1.205661
O4	C12	1.215194
N5	C10	1.465303
N5	C8	1.458871
N5	C12	1.345527
N6	C20	1.365862
N6	C19	1.378527
N6	C12	1.412922
N7	C23	1.373865
N7	C20	1.298104
C8	H26	1.095726
C8	C9	1.527051
C8	C11	1.525313
C9	H27	1.090083
C9	H28	1.090353
C9	C13	1.519863
C10	H29	1.088424
C10	C14	1.482688
C10	H30	1.091841
C13	H31	1.089936
C13	H32	1.091652
C13	H33	1.089400
C14	C17	1.354498
C15	H34	1.089537
C15	C16	1.512201
C15	H35	1.089767
C16	H37	1.093350
C16	C18	1.520146
C16	H36	1.093220
C17	H38	1.078375
C17	C21	1.428140
C18	H39	1.095568
C18	C24	1.496564
C18	H40	1.095448
C19	H41	1.076340
C19	C23	1.355115
C20	H42	1.077170
C21	C22	1.351703
C21	H43	1.077582
C22	H44	1.077970
C23	H45	1.077779
C24	C25	1.328636
C24	H46	1.086025
C25	H48	1.083225
C25	H47	1.082503

Solvation input


CPCM Dielectric	-0.04329357Eh
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	-1165.01752800	Eh
Nuclear Repulsion	2300.18112717	Eh
Electronic Energy	-3465.19865516	Eh
One Electron Energy	-6156.50735825	Eh
Two Electron Energy	2691.30870308	Eh
Potential Energy	-2325.05317370	Eh
Kinetic Energy	1160.03564571	Eh
Virial Ratio	2.00429459
Dispersion correction	-0.026471794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78817	1.76755	-1.02062
y	-20.13883	19.09984	-1.03899
z	7.13340	-4.96060	2.17279
μ [Debye]			6.64873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.017528	Eh
Final Single Point Energy	-1165.04399979
CPCM Dielectric	-0.04329357	Eh
Nuclear Repulsion	2300.18112717	Eh
Dispersion correction	-0.026471794	Eh

Report data

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