pefurazoate_CONF122_gas

Title:	pefurazoate_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435623
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_CONF122_gas
O	-0.127127	-1.108423	0.430850
O	-3.447884	0.084418	-0.020018
O	-1.383369	-0.749104	2.244823
O	0.384399	0.886979	-2.324619
N	-0.434757	1.502811	-0.287016
N	1.870991	1.458593	-0.709515
N	3.593238	2.462834	0.240171
C	-0.336631	1.128003	1.123649
C	-1.116185	2.071898	2.037266
C	-1.775640	1.627687	-0.856712
C	-0.706027	-0.343133	1.343184
C	0.559246	1.226905	-1.183215
C	-0.616045	2.057260	3.475660
C	-2.546653	0.361225	-0.989652
C	-0.384987	-2.516190	0.484685
C	0.180016	-3.149344	-0.766478
C	-2.537258	-0.638293	-1.904639
C	1.681716	-2.931492	-0.964837
C	3.001170	0.833621	-1.184379
C	2.304229	2.448271	0.135095
C	-3.495183	-1.595671	-1.459811
C	-4.010724	-1.099761	-0.310306
C	4.041600	1.452827	-0.569857
C	2.501308	-3.410550	0.190385
C	3.237762	-2.629978	0.970316
H	0.715273	1.192542	1.411652
H	-1.007871	3.083190	1.635959
H	-2.180726	1.833308	2.017709
H	-1.675545	2.091214	-1.835970
H	-2.335720	2.329475	-0.237633
H	0.440421	2.326332	3.532164
H	-1.168147	2.780808	4.074548
H	-0.743747	1.082004	3.939353
H	-1.460726	-2.689629	0.546007
H	0.078166	-2.930339	1.383498
H	-0.359678	-2.775504	-1.639706
H	-0.034527	-4.220650	-0.706346
H	-1.911147	-0.684262	-2.779757
H	1.877940	-1.873930	-1.144787
H	1.985459	-3.460003	-1.873404
H	2.955110	0.031480	-1.899030
H	1.624781	3.141866	0.606886
H	-3.766657	-2.523016	-1.936123
H	-4.757129	-1.461288	0.376989
H	5.092468	1.234546	-0.669329
H	2.464450	-4.477617	0.396307
H	3.808265	-3.029526	1.797824
H	3.304321	-1.560891	0.804983

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	1.324065
O1	C15	1.432200
O2	C14	1.352416
O2	C22	1.342883
O3	C11	1.198565
O4	C12	1.203713
N5	C8	1.462903
N5	C10	1.462229
N5	C12	1.366506
N6	C19	1.376005
N6	C12	1.413770
N6	C20	1.371322
N7	C23	1.370142
N7	C20	1.293367
C8	C9	1.527527
C8	C11	1.532609
C8	H26	1.092526
C9	H27	1.093385
C9	C13	1.522935
C9	H28	1.091126
C10	C14	1.488644
C10	H29	1.088036
C10	H30	1.090621
C13	H33	1.087402
C13	H32	1.089498
C13	H31	1.091656
C14	C17	1.355111
C15	H34	1.091355
C15	H35	1.092655
C15	C16	1.511794
C16	C18	1.530330
C16	H37	1.094231
C16	H36	1.092499
C17	H38	1.077014
C17	C21	1.425505
C18	C24	1.495248
C18	H39	1.090561
C18	H40	1.094110
C19	H41	1.075304
C19	C23	1.357773
C20	H42	1.079495
C21	C22	1.353910
C21	H43	1.077284
C22	H44	1.077124
C23	H45	1.077898
C24	C25	1.326631
C24	H46	1.087380
C25	H48	1.083841
C25	H47	1.081611

Total SCF energy

	Value	Units
Total Energy	-1164.99663839	Eh
Nuclear Repulsion	2419.01847460	Eh
Electronic Energy	-3584.01511299	Eh
One Electron Energy	-6394.36432051	Eh
Two Electron Energy	2810.34920752	Eh
Potential Energy	-2325.08208431	Eh
Kinetic Energy	1160.08544592	Eh
Virial Ratio	2.00423347
Dispersion correction	-0.030921770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72190	-3.62146	-0.89956
y	-9.25201	8.56928	-0.68272
z	7.48284	-7.60914	-0.12630
μ [Debye]			2.88835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99663839	Eh
Final Single Point Energy	-1165.02756016
Nuclear Repulsion	2419.0184746	Eh
Dispersion correction	-0.030921770	Eh

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