pefurazoate_CONF263_gas

Title:	pefurazoate_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435581
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_CONF263_gas
O	0.072010	-1.008588	0.311815
O	-3.621964	0.258484	0.107891
O	-1.424712	-0.973110	1.976443
O	0.186010	1.237181	-2.235727
N	-0.540441	1.655721	-0.114099
N	1.750088	1.571879	-0.634729
N	3.925179	1.208783	-0.637005
C	-0.395653	1.096585	1.232616
C	-1.226340	1.828287	2.278629
C	-1.902849	1.807060	-0.622982
C	-0.676579	-0.409999	1.229604
C	0.414276	1.451405	-1.072716
C	-0.894239	3.310101	2.367211
C	-2.662503	0.537671	-0.802439
C	-0.125166	-2.408775	0.086955
C	0.905663	-2.864114	-0.921990
C	-2.602926	-0.456599	-1.723522
C	2.358021	-2.807249	-0.435236
C	2.292408	2.432999	0.296694
C	2.794787	0.874938	-1.172317
C	-3.590392	-1.411693	-1.343746
C	-4.170131	-0.920847	-0.223345
C	3.628127	2.188489	0.271697
C	2.636479	-3.736949	0.703929
C	3.417600	-4.806662	0.632168
H	0.652448	1.198270	1.524344
H	-2.293048	1.677340	2.108463
H	-1.023597	1.354334	3.239963
H	-1.841582	2.334282	-1.572777
H	-2.448778	2.460779	0.058034
H	0.150597	3.468888	2.640327
H	-1.071838	3.835617	1.428177
H	-1.501845	3.793306	3.131416
H	-1.137332	-2.564814	-0.293097
H	-0.040777	-2.954636	1.029160
H	0.798916	-2.266490	-1.831785
H	0.662534	-3.893290	-1.198596
H	-1.932853	-0.494968	-2.565881
H	2.610029	-1.784124	-0.141592
H	3.015708	-3.054241	-1.271952
H	1.700192	3.153392	0.833372
H	2.645602	0.133889	-1.941291
H	-3.837837	-2.334301	-1.841912
H	-4.954281	-1.286206	0.418118
H	4.397041	2.671562	0.852752
H	2.156365	-3.508952	1.651710
H	3.580800	-5.450049	1.486034
H	3.930933	-5.077419	-0.283203

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	1.431770
O1	C11	1.327038
O2	C14	1.351744
O2	C22	1.342023
O3	C11	1.197733
O4	C12	1.204405
N5	C8	1.465346
N5	C10	1.462197
N5	C12	1.368275
N6	C20	1.366061
N6	C12	1.410936
N6	C19	1.379561
N7	C23	1.368869
N7	C20	1.294526
C8	C9	1.523014
C8	C11	1.532555
C8	H26	1.092685
C9	C13	1.521154
C9	H28	1.090825
C9	H27	1.090691
C10	C14	1.490177
C10	H29	1.088038
C10	H30	1.090491
C13	H32	1.090639
C13	H33	1.089349
C13	H31	1.091553
C14	C17	1.356656
C15	H35	1.092170
C15	H34	1.092368
C15	C16	1.512585
C16	C18	1.532810
C16	H36	1.093744
C16	H37	1.093081
C17	H38	1.077051
C17	C21	1.425315
C18	H40	1.092543
C18	C24	1.496522
C18	H39	1.093855
C19	C23	1.358144
C19	H41	1.075969
C20	H42	1.078300
C21	C22	1.353634
C21	H43	1.077313
C22	H44	1.076965
C23	H45	1.078060
C24	C25	1.326494
C24	H46	1.086637
C25	H48	1.083847
C25	H47	1.081512

Total SCF energy

	Value	Units
Total Energy	-1164.99675601	Eh
Nuclear Repulsion	2392.45690794	Eh
Electronic Energy	-3557.45366396	Eh
One Electron Energy	-6341.15873632	Eh
Two Electron Energy	2783.70507236	Eh
Potential Energy	-2325.07815341	Eh
Kinetic Energy	1160.08139739	Eh
Virial Ratio	2.00423708
Dispersion correction	-0.029905201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79061	-4.80352	-1.01291
y	-7.67080	7.82153	0.15073
z	6.98971	-6.46912	0.52059
μ [Debye]			2.91999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99675601	Eh
Final Single Point Energy	-1165.02666121
Nuclear Repulsion	2392.45690794	Eh
Dispersion correction	-0.029905201	Eh

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