pefurazoate_CONF2191_water

Title:	pefurazoate_CONF2191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210924
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_CONF2191_water
O	0.670800	-1.508596	0.720817
O	-2.451775	0.235760	-1.481330
O	0.468092	-0.457199	-1.238712
O	-0.718977	2.708992	-1.975390
N	-0.286363	1.835913	0.086315
N	1.442684	2.599350	-1.305598
N	3.361615	2.632560	-2.384757
C	0.585012	0.868113	0.754648
C	0.324889	0.776858	2.259643
C	-1.722538	1.685411	0.341675
C	0.541333	-0.443953	-0.032452
C	0.057078	2.370370	-1.109600
C	1.543484	0.319934	3.049601
C	-2.275069	0.398167	-0.148593
C	0.699191	-2.801119	0.091013
C	1.135433	-3.813161	1.123856
C	-2.580761	-0.754524	0.496643
C	0.186087	-3.976636	2.310947
C	2.361081	3.159735	-0.444453
C	2.104603	2.309104	-2.457762
C	-2.962157	-1.693312	-0.507829
C	-2.858627	-1.035906	-1.684795
C	3.529714	3.174230	-1.134533
C	-1.145933	-4.529494	1.917614
C	-2.319983	-3.980050	2.202894
H	1.617838	1.206336	0.644687
H	0.055970	1.776454	2.606689
H	-0.525919	0.131443	2.481616
H	-2.242463	2.540237	-0.087150
H	-1.882239	1.741779	1.416774
H	2.391759	0.986049	2.882560
H	1.322107	0.335925	4.116466
H	1.855981	-0.690879	2.795276
H	1.399982	-2.790101	-0.745514
H	-0.297727	-3.023176	-0.298947
H	2.134678	-3.555165	1.482932
H	1.236786	-4.770393	0.605258
H	-2.533307	-0.919092	1.560621
H	0.061052	-3.030030	2.841917
H	0.658660	-4.666281	3.017245
H	2.100107	3.530262	0.532346
H	1.617067	1.846886	-3.300895
H	-3.262655	-2.718251	-0.367212
H	-3.045456	-1.324913	-2.706451
H	4.481849	3.554157	-0.801504
H	-1.125720	-5.464217	1.361775
H	-3.251041	-4.444558	1.904465
H	-2.396309	-3.052631	2.759285

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	1.438080
O1	C11	1.310588
O2	C14	1.354175
O2	C22	1.350578
O3	C11	1.208554
O4	C12	1.210999
N5	C10	1.466444
N5	C8	1.463762
N5	C12	1.354182
N6	C12	1.418010
N6	C19	1.378062
N6	C20	1.360096
N7	C23	1.372852
N7	C20	1.300013
C8	C11	1.530670
C8	C9	1.530033
C8	H26	1.092344
C9	C13	1.522428
C9	H27	1.091765
C9	H28	1.090737
C10	C14	1.484133
C10	H29	1.088550
C10	H30	1.088356
C13	H31	1.091413
C13	H32	1.089708
C13	H33	1.088154
C14	C17	1.355903
C15	C16	1.510398
C15	H35	1.093263
C15	H34	1.091333
C16	C18	1.528780
C16	H37	1.093394
C16	H36	1.092698
C17	C21	1.426797
C17	H38	1.077675
C18	C24	1.494871
C18	H40	1.094437
C18	H39	1.092532
C19	C23	1.357249
C19	H41	1.076817
C20	H42	1.078058
C21	C22	1.352091
C21	H43	1.077299
C22	H44	1.078059
C23	H45	1.077875
C24	C25	1.327278
C24	H46	1.087691
C25	H48	1.084206
C25	H47	1.082449

Solvation input


CPCM Dielectric	-0.04810315Eh
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	-1165.01483026	Eh
Nuclear Repulsion	2387.62843378	Eh
Electronic Energy	-3552.64326405	Eh
One Electron Energy	-6332.25390872	Eh
Two Electron Energy	2779.61064468	Eh
Potential Energy	-2325.06096365	Eh
Kinetic Energy	1160.04613338	Eh
Virial Ratio	2.00428319
Dispersion correction	-0.030000389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49635	-0.94400	-0.44765
y	-21.08618	19.11815	-1.96803
z	23.39436	-19.53018	3.86417
μ [Debye]			11.08100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01483026	Eh
Final Single Point Energy	-1165.04483065
CPCM Dielectric	-0.04810315	Eh
Nuclear Repulsion	2387.62843378	Eh
Dispersion correction	-0.030000389	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License