pefurazoate_CONF374_gas

Title:	pefurazoate_CONF374_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211210
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_CONF374_gas
O	1.128871	-1.478231	1.494691
O	-3.654897	0.203082	-0.246135
O	-0.748446	-1.447475	2.714784
O	0.206393	1.114593	-2.188771
N	-0.264922	0.326840	-0.124617
N	1.641331	1.674347	-0.527223
N	3.175877	3.258073	-0.451210
C	-0.195530	0.458321	1.326295
C	-1.385491	1.187634	1.941817
C	-1.363725	-0.454747	-0.697430
C	0.004209	-0.927580	1.941080
C	0.480968	1.024369	-1.017199
C	-1.566567	2.588179	1.376669
C	-2.587743	0.312771	-1.070787
C	1.432034	-2.829192	1.860197
C	0.794373	-3.814577	0.900115
C	-2.899995	1.124373	-2.111759
C	1.168742	-3.578359	-0.566114
C	2.676428	1.181967	0.243058
C	2.021539	2.923545	-0.932402
C	-4.244292	1.548160	-1.901271
C	-4.646008	0.955644	-0.754046
C	3.600626	2.177659	0.271698
C	2.643912	-3.634757	-0.805881
C	3.382480	-2.625388	-1.247753
H	0.695452	1.041187	1.565355
H	-2.300563	0.606820	1.833589
H	-1.201693	1.248514	3.016685
H	-1.641782	-1.226033	0.023221
H	-0.983459	-0.972665	-1.577626
H	-1.835005	2.576556	0.320265
H	-2.364569	3.108631	1.904558
H	-0.660390	3.187360	1.485927
H	1.118727	-3.026053	2.886263
H	2.518656	-2.891155	1.811079
H	-0.292230	-3.795587	1.014301
H	1.111091	-4.816209	1.206864
H	-2.248172	1.389876	-2.925444
H	0.777046	-2.617041	-0.905706
H	0.672414	-4.342123	-1.171934
H	2.675451	0.187145	0.651804
H	1.394380	3.529788	-1.566875
H	-4.829470	2.202730	-2.525109
H	-5.572405	0.969031	-0.204487
H	4.557043	2.171965	0.769445
H	3.128106	-4.582671	-0.583854
H	4.448379	-2.725363	-1.400699
H	2.949256	-1.661497	-1.487632

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	1.431991
O1	C11	1.329415
O2	C14	1.353108
O2	C22	1.344107
O3	C11	1.198081
O4	C12	1.206695
N5	C10	1.465046
N5	C8	1.458509
N5	C12	1.356319
N6	C12	1.417389
N6	C19	1.381013
N6	C20	1.367196
N7	C23	1.367590
N7	C20	1.294585
C8	C11	1.529241
C8	C9	1.525376
C8	H26	1.091206
C9	C13	1.521087
C9	H28	1.092167
C9	H27	1.089227
C10	C14	1.492213
C10	H29	1.091575
C10	H30	1.089764
C13	H33	1.091839
C13	H31	1.090038
C13	H32	1.089194
C14	C17	1.356400
C15	C16	1.516362
C15	H34	1.090746
C15	H35	1.089495
C16	C18	1.531593
C16	H37	1.094382
C16	H36	1.092751
C17	C21	1.425144
C17	H38	1.075848
C18	C24	1.495592
C18	H40	1.093935
C18	H39	1.092191
C19	C23	1.358810
C19	H41	1.075521
C20	H42	1.078617
C21	C22	1.352249
C21	H43	1.077065
C22	H44	1.077221
C23	H45	1.078201
C24	C25	1.326484
C24	H46	1.087327
C25	H48	1.083656
C25	H47	1.081447

Total SCF energy

	Value	Units
Total Energy	-1164.99804215	Eh
Nuclear Repulsion	2361.73927452	Eh
Electronic Energy	-3526.73731667	Eh
One Electron Energy	-6279.44793075	Eh
Two Electron Energy	2752.71061408	Eh
Potential Energy	-2325.07347560	Eh
Kinetic Energy	1160.07543346	Eh
Virial Ratio	2.00424335
Dispersion correction	-0.029739786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42629	-2.02858	-0.60228
y	-10.33865	9.07074	-1.26790
z	3.76781	-3.13190	0.63591
μ [Debye]			3.91693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99804215	Eh
Final Single Point Energy	-1165.02778194
Nuclear Repulsion	2361.73927452	Eh
Dispersion correction	-0.029739786	Eh

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