pefurazoate_CONF223_gas

Title:	pefurazoate_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211256
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_CONF223_gas
O	0.320700	-0.564487	0.834602
O	-3.431862	0.131335	0.046414
O	-1.327771	-0.263243	2.317550
O	0.476171	0.840663	-2.218266
N	-0.496592	1.764289	-0.371424
N	1.830948	1.779946	-0.663063
N	4.007094	1.652051	-0.334834
C	-0.433121	1.636469	1.087673
C	-1.425844	2.545080	1.804948
C	-1.811448	1.609278	-0.991845
C	-0.566546	0.166279	1.498251
C	0.563775	1.397643	-1.154163
C	-1.053672	2.779836	3.263136
C	-2.426093	0.259063	-0.848040
C	0.279211	-1.984127	0.988521
C	1.206969	-2.584444	-0.045132
C	-2.180549	-0.939867	-1.433450
C	1.195229	-4.111728	0.018944
C	2.196666	2.937556	-0.008276
C	2.974705	1.056076	-0.840533
C	-3.094358	-1.864207	-0.848727
C	-3.822699	-1.152464	0.043170
C	3.538167	2.831680	0.177301
C	2.126401	-4.720358	-0.980102
C	1.758289	-5.508188	-1.980711
H	0.568271	1.938844	1.403403
H	-1.435471	3.504539	1.280524
H	-2.436348	2.138799	1.749226
H	-1.707669	1.855221	-2.046837
H	-2.477222	2.357880	-0.561545
H	-1.077287	1.857431	3.839456
H	-0.056409	3.213913	3.355238
H	-1.754946	3.473136	3.726246
H	-0.744951	-2.337072	0.845978
H	0.587530	-2.253881	2.002581
H	2.224676	-2.215369	0.113621
H	0.903031	-2.258130	-1.042986
H	-1.436638	-1.131393	-2.188340
H	0.180295	-4.484024	-0.146867
H	1.483544	-4.433108	1.026088
H	1.496358	3.724938	0.211487
H	2.967470	0.097607	-1.334620
H	-3.198597	-2.913466	-1.069564
H	-4.621173	-1.416306	0.716025
H	4.197054	3.546656	0.643266
H	3.177879	-4.471216	-0.865006
H	2.477533	-5.911824	-2.680073
H	0.722299	-5.783521	-2.138221

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	1.428562
O1	C11	1.327273
O2	C14	1.352011
O2	C22	1.341978
O3	C11	1.198000
O4	C12	1.204249
N5	C8	1.466060
N5	C10	1.462121
N5	C12	1.368023
N6	C12	1.411759
N6	C19	1.379332
N6	C20	1.365161
N7	C23	1.368831
N7	C20	1.294892
C8	C11	1.532265
C8	C9	1.524977
C8	H26	1.092658
C9	C13	1.523133
C9	H27	1.093469
C9	H28	1.090545
C10	C14	1.490486
C10	H30	1.090329
C10	H29	1.088240
C13	H32	1.091531
C13	H33	1.089459
C13	H31	1.087903
C14	C17	1.356624
C15	C16	1.513127
C15	H35	1.093684
C15	H34	1.092610
C16	C18	1.528673
C16	H36	1.094142
C16	H37	1.092965
C17	C21	1.425255
C17	H38	1.077007
C18	C24	1.495194
C18	H40	1.095787
C18	H39	1.093704
C19	C23	1.358408
C19	H41	1.076428
C20	H42	1.078349
C21	C22	1.353713
C21	H43	1.077302
C22	H44	1.076990
C23	H45	1.078168
C24	C25	1.325670
C24	H46	1.086704
C25	H48	1.083463
C25	H47	1.081361

Total SCF energy

	Value	Units
Total Energy	-1164.99701041	Eh
Nuclear Repulsion	2368.04903744	Eh
Electronic Energy	-3533.04604785	Eh
One Electron Energy	-6292.36457990	Eh
Two Electron Energy	2759.31853205	Eh
Potential Energy	-2325.07766766	Eh
Kinetic Energy	1160.08065725	Eh
Virial Ratio	2.00423794
Dispersion correction	-0.028690542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02346	-1.09113	-1.06767
y	-10.83783	10.94584	0.10801
z	6.39774	-5.90603	0.49172
μ [Debye]			3.00036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99701041	Eh
Final Single Point Energy	-1165.02570095
Nuclear Repulsion	2368.04903744	Eh
Dispersion correction	-0.028690542	Eh

Report data

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