pefurazoate_CONF2330_water

Title:	pefurazoate_CONF2330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210921
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_CONF2330_water
O	0.282277	-2.112318	-0.606398
O	-2.060496	2.639845	1.016386
O	-1.041174	-2.336898	-2.390003
O	0.752388	0.296669	-2.189041
N	-0.460108	0.437777	-0.296744
N	1.451293	1.780927	-0.625854
N	3.401536	2.777574	-0.381447
C	-1.420738	-0.515208	-0.845393
C	-2.404268	0.118688	-1.828073
C	-0.581038	0.709684	1.134528
C	-0.706293	-1.742245	-1.395437
C	0.557425	0.790914	-1.093931
C	-3.714179	-0.648336	-1.930736
C	-1.866413	1.374819	1.460828
C	1.124950	-3.195707	-1.028356
C	2.307151	-3.257298	-0.091066
C	-2.974271	0.941618	2.107549
C	1.937282	-3.576244	1.357157
C	1.193648	3.001089	-0.035803
C	2.799228	1.715139	-0.822136
C	-3.914314	2.016494	2.062421
C	-3.305838	3.015691	1.386169
C	2.406696	3.592203	0.099898
C	3.152689	-3.734604	2.212690
C	3.435634	-2.997127	3.280097
H	-2.001350	-0.877034	0.010181
H	-2.622229	1.124848	-1.465155
H	-1.947326	0.234940	-2.811512
H	0.271407	1.287850	1.485003
H	-0.542716	-0.240111	1.671442
H	-3.578634	-1.659034	-2.311684
H	-4.201411	-0.718988	-0.956277
H	-4.401232	-0.134012	-2.602287
H	1.460967	-3.020848	-2.052120
H	0.558563	-4.130009	-1.009845
H	2.864949	-2.318115	-0.139921
H	2.974937	-4.032051	-0.477006
H	-3.106934	-0.027988	2.560405
H	1.361649	-4.508356	1.373356
H	1.292620	-2.797617	1.771336
H	0.201685	3.352272	0.187024
H	3.275146	0.856146	-1.267886
H	-4.909525	2.036349	2.475175
H	-3.613790	4.009302	1.103460
H	2.616670	4.565841	0.511872
H	3.849522	-4.512830	1.910724
H	4.339431	-3.154521	3.854606
H	2.775520	-2.206803	3.619646

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	1.435924
O1	C11	1.317880
O2	C14	1.354802
O2	C22	1.352360
O3	C11	1.206200
O4	C12	1.217191
N5	C10	1.461881
N5	C8	1.460139
N5	C12	1.339995
N6	C12	1.413585
N6	C19	1.379615
N6	C20	1.363739
N7	C23	1.372960
N7	C20	1.298364
C8	C9	1.528010
C8	C11	1.522695
C8	H26	1.095461
C9	C13	1.521424
C9	H27	1.091593
C9	H28	1.090625
C10	C14	1.483599
C10	H30	1.091721
C10	H29	1.088012
C13	H32	1.091768
C13	H33	1.089748
C13	H31	1.088579
C14	C17	1.353980
C15	C16	1.509935
C15	H35	1.092729
C15	H34	1.091593
C16	C18	1.528358
C16	H36	1.093430
C16	H37	1.093220
C17	C21	1.428662
C17	H38	1.078338
C18	C24	1.494734
C18	H39	1.095650
C18	H40	1.092425
C19	C23	1.356214
C19	H41	1.075626
C20	H42	1.078453
C21	C22	1.351279
C21	H43	1.077592
C22	H44	1.077971
C23	H45	1.077860
C24	C25	1.327889
C24	H46	1.087380
C25	H48	1.084277
C25	H47	1.082443

Solvation input


CPCM Dielectric	-0.04577241Eh
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	-1165.01731413	Eh
Nuclear Repulsion	2304.64640376	Eh
Electronic Energy	-3469.66371789	Eh
One Electron Energy	-6165.40887244	Eh
Two Electron Energy	2695.74515455	Eh
Potential Energy	-2325.05965247	Eh
Kinetic Energy	1160.04233834	Eh
Virial Ratio	2.00428862
Dispersion correction	-0.025683002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00190	0.96837	-2.03353
y	-15.82663	15.43145	-0.39517
z	7.22737	-4.57588	2.65149
μ [Debye]			8.55261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01731413	Eh
Final Single Point Energy	-1165.04299713
CPCM Dielectric	-0.04577241	Eh
Nuclear Repulsion	2304.64640376	Eh
Dispersion correction	-0.025683002	Eh

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