pefurazoate_CONF376_gas

Title:	pefurazoate_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211209
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_CONF376_gas
O	0.559725	-1.955534	-0.472903
O	-2.893925	2.259195	-0.961355
O	-0.551196	-2.541267	1.388306
O	0.054105	0.761348	-2.635288
N	-0.753398	0.363842	-0.536490
N	1.358404	1.328020	-0.872391
N	3.515550	1.747475	-0.698634
C	-0.389924	-0.206352	0.756432
C	-1.371217	0.157352	1.868268
C	-2.057115	-0.010423	-1.069950
C	-0.160627	-1.710826	0.617084
C	0.175953	0.790678	-1.439447
C	-0.782138	-0.004647	3.263305
C	-3.124691	0.958205	-0.704564
C	1.024087	-3.280106	-0.742117
C	2.535408	-3.343686	-0.655534
C	-4.358182	0.804014	-0.167215
C	3.115196	-3.094359	0.738638
C	1.507479	2.161891	0.214132
C	2.605553	1.131633	-1.386964
C	-4.925381	2.111499	-0.088943
C	-3.986913	2.949742	-0.582181
C	2.842915	2.404001	0.295775
C	3.112008	-1.660931	1.170411
C	2.656201	-1.215553	2.334675
H	0.588688	0.184849	1.042119
H	-1.660144	1.200552	1.723141
H	-2.289482	-0.426534	1.785054
H	-2.349139	-0.997006	-0.701138
H	-1.975124	-0.099356	-2.153525
H	-1.495819	0.332299	4.014557
H	-0.533755	-1.039966	3.484001
H	0.123356	0.593520	3.382071
H	0.693300	-3.521417	-1.753775
H	0.563773	-3.991513	-0.055284
H	2.978540	-2.648699	-1.374686
H	2.824039	-4.344594	-0.988290
H	-4.808965	-0.124678	0.142591
H	4.155321	-3.436276	0.728708
H	2.598742	-3.713037	1.478106
H	0.668755	2.530571	0.779894
H	2.769609	0.516636	-2.257463
H	-5.896797	2.384400	0.287556
H	-3.954070	4.017519	-0.720413
H	3.357315	3.027669	1.009277
H	3.560642	-0.950638	0.480591
H	2.733915	-0.170118	2.602963
H	2.203749	-1.876387	3.064178

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	1.429195
O1	C11	1.329233
O2	C22	1.347312
O2	C14	1.346020
O3	C11	1.198733
O4	C12	1.202390
N5	C8	1.459069
N5	C10	1.457509
N5	C12	1.364263
N6	C12	1.417208
N6	C19	1.377714
N6	C20	1.363354
N7	C23	1.368325
N7	C20	1.296593
C8	C11	1.528214
C8	C9	1.526891
C8	H26	1.091942
C9	C13	1.522953
C9	H27	1.092157
C9	H28	1.091356
C10	C14	1.487100
C10	H29	1.092999
C10	H30	1.090306
C13	H33	1.091709
C13	H31	1.089611
C13	H32	1.087330
C14	C17	1.354260
C15	C16	1.515134
C15	H34	1.091377
C15	H35	1.090747
C16	C18	1.530370
C16	H36	1.093870
C16	H37	1.093550
C17	C21	1.427361
C17	H38	1.077800
C18	C24	1.497048
C18	H39	1.094927
C18	H40	1.093755
C19	C23	1.359659
C19	H41	1.076787
C20	H42	1.078380
C21	C22	1.351539
C21	H43	1.076975
C22	H44	1.077188
C23	H45	1.078264
C24	C25	1.327265
C24	H46	1.087033
C25	H48	1.083323
C25	H47	1.082105

Total SCF energy

	Value	Units
Total Energy	-1164.99545460	Eh
Nuclear Repulsion	2386.34736180	Eh
Electronic Energy	-3551.34281639	Eh
One Electron Energy	-6328.99993570	Eh
Two Electron Energy	2777.65711930	Eh
Potential Energy	-2325.08553567	Eh
Kinetic Energy	1160.09008108	Eh
Virial Ratio	2.00422844
Dispersion correction	-0.030648484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64234	-5.60689	-0.96454
y	-11.72876	11.11713	-0.61163
z	15.15905	-14.47426	0.68479
μ [Debye]			3.38487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9954546	Eh
Final Single Point Energy	-1165.02610308
Nuclear Repulsion	2386.3473618	Eh
Dispersion correction	-0.030648484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License