pefurazoate_CONF2264_water

Title:	pefurazoate_CONF2264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210923
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_CONF2264_water
O	0.858043	-0.970088	1.661706
O	-2.140996	-0.142799	-1.587616
O	0.682657	-0.533593	-0.525383
O	-0.349090	2.197221	-2.306671
N	-0.380383	1.928755	-0.042758
N	1.607116	2.426797	-1.181702
N	3.520536	3.382573	-0.660178
C	0.341845	1.258095	1.036662
C	-0.295657	1.452560	2.410282
C	-1.834003	1.747498	-0.075364
C	0.613046	-0.190195	0.628634
C	0.215474	2.155484	-1.237620
C	-0.435403	2.918623	2.789598
C	-2.270031	0.352006	-0.334481
C	1.224835	-2.341522	1.422263
C	0.006796	-3.216102	1.213898
C	-2.781354	-0.601453	0.483134
C	0.409775	-4.678642	1.025491
C	2.550422	1.882975	-2.020477
C	2.250513	3.328143	-0.388513
C	-2.973894	-1.764160	-0.322024
C	-2.560776	-1.426351	-1.563965
C	3.720594	2.475633	-1.671114
C	-0.791162	-5.559323	0.898781
C	-1.122984	-6.242750	-0.189566
H	1.338738	1.698051	1.119204
H	-1.256088	0.940371	2.487289
H	0.357788	0.970419	3.136276
H	-2.247651	2.437685	-0.808957
H	-2.241058	2.055757	0.884892
H	-0.809036	3.005536	3.809045
H	0.527449	3.430497	2.749188
H	-1.126037	3.463340	2.145956
H	1.767188	-2.640125	2.318496
H	1.912372	-2.401934	0.577079
H	-0.556435	-2.882801	0.340571
H	-0.657435	-3.123237	2.077403
H	-2.997499	-0.492919	1.534005
H	1.007075	-5.001589	1.884579
H	1.044024	-4.780247	0.140989
H	2.311738	1.129095	-2.750642
H	1.732680	3.935371	0.337600
H	-3.356680	-2.722280	-0.011788
H	-2.516204	-1.966046	-2.496071
H	4.697869	2.296739	-2.088847
H	-1.436330	-5.611078	1.771854
H	-2.017488	-6.851196	-0.225786
H	-0.515667	-6.217208	-1.087217

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	1.439688
O1	C11	1.317382
O2	C14	1.353451
O2	C22	1.350659
O3	C11	1.206036
O4	C12	1.209688
N5	C10	1.465240
N5	C8	1.461693
N5	C12	1.354307
N6	C12	1.418945
N6	C19	1.374450
N6	C20	1.362180
N7	C23	1.372791
N7	C20	1.299893
C8	C11	1.528915
C8	C9	1.526780
C8	H26	1.092781
C9	C13	1.520773
C9	H27	1.091190
C9	H28	1.089274
C10	C14	1.484810
C10	H29	1.088862
C10	H30	1.087570
C13	H32	1.091207
C13	H33	1.089939
C13	H31	1.089233
C14	C17	1.356108
C15	C16	1.513911
C15	H35	1.091189
C15	H34	1.089286
C16	C18	1.528696
C16	H37	1.093374
C16	H36	1.091338
C17	C21	1.427319
C17	H38	1.078345
C18	C24	1.494625
C18	H39	1.095032
C18	H40	1.093133
C19	C23	1.357424
C19	H41	1.076311
C20	H42	1.078943
C21	C22	1.351739
C21	H43	1.077388
C22	H44	1.077998
C23	H45	1.077762
C24	C25	1.327282
C24	H46	1.086820
C25	H48	1.084096
C25	H47	1.082431

Solvation input


CPCM Dielectric	-0.04789824Eh
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	-1165.01590902	Eh
Nuclear Repulsion	2351.47423801	Eh
Electronic Energy	-3516.49014703	Eh
One Electron Energy	-6260.08823535	Eh
Two Electron Energy	2743.59808832	Eh
Potential Energy	-2325.06037316	Eh
Kinetic Energy	1160.04446415	Eh
Virial Ratio	2.00428556
Dispersion correction	-0.028008490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.80123	3.67776	-1.12347
y	-17.84578	16.27109	-1.57470
z	16.89271	-13.77897	3.11375
μ [Debye]			9.31744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01590902	Eh
Final Single Point Energy	-1165.04391751
CPCM Dielectric	-0.04789824	Eh
Nuclear Repulsion	2351.47423801	Eh
Dispersion correction	-0.028008490	Eh

Report data

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