pefurazoate_CONF64_gas

Title:	pefurazoate_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211139
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_CONF64_gas
O	0.063399	-1.090148	0.216573
O	-3.609358	0.265596	0.139697
O	-1.400899	-1.089196	1.910182
O	0.178694	1.264298	-2.241340
N	-0.499429	1.604209	-0.089738
N	1.779032	1.494705	-0.658285
N	3.948486	1.105396	-0.736750
C	-0.342493	0.986138	1.229838
C	-1.139443	1.690749	2.319963
C	-1.868201	1.802476	-0.565051
C	-0.654301	-0.513421	1.171409
C	0.432618	1.422124	-1.074436
C	-0.773446	3.160057	2.464544
C	-2.655001	0.554356	-0.772866
C	-0.154702	-2.483090	-0.035169
C	0.812821	-2.913929	-1.114332
C	-2.617059	-0.417657	-1.718192
C	2.283885	-2.876151	-0.689244
C	2.357639	2.302165	0.299080
C	2.799793	0.813241	-1.257930
C	-3.611877	-1.369748	-1.351198
C	-4.175012	-0.898732	-0.214018
C	3.688695	2.041777	0.227620
C	2.581814	-3.816395	0.434448
C	3.033709	-3.455409	1.628044
H	0.712202	1.053964	1.506939
H	-2.211868	1.569854	2.162139
H	-0.931958	1.172073	3.256696
H	-1.814422	2.361993	-1.496499
H	-2.387079	2.442083	0.149425
H	0.278841	3.284524	2.726550
H	-0.954324	3.728088	1.551144
H	-1.357930	3.623822	3.258228
H	-1.188888	-2.626835	-0.355744
H	-0.002011	-3.053639	0.883775
H	0.665296	-2.295808	-2.004130
H	0.543926	-3.933972	-1.404689
H	-1.954262	-0.444003	-2.566747
H	2.575765	-1.861948	-0.409750
H	2.897495	-3.143850	-1.554824
H	1.789751	3.001790	0.887072
H	2.621062	0.115047	-2.060065
H	-3.874560	-2.277615	-1.868132
H	-4.956977	-1.270571	0.426395
H	4.479400	2.485455	0.811173
H	2.396304	-4.869971	0.239231
H	3.229303	-4.180902	2.405896
H	3.232982	-2.418253	1.868989

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	1.432211
O1	C11	1.326431
O2	C14	1.351647
O2	C22	1.341916
O3	C11	1.197794
O4	C12	1.204596
N5	C8	1.465579
N5	C10	1.462453
N5	C12	1.368027
N6	C12	1.411127
N6	C19	1.379611
N6	C20	1.365987
N7	C23	1.369055
N7	C20	1.294789
C8	C11	1.532748
C8	C9	1.523148
C8	H26	1.092596
C9	C13	1.521093
C9	H27	1.090697
C9	H28	1.090662
C10	C14	1.489981
C10	H30	1.090324
C10	H29	1.087909
C13	H31	1.091534
C13	H32	1.090723
C13	H33	1.089327
C14	C17	1.356425
C15	C16	1.512057
C15	H35	1.092382
C15	H34	1.092232
C16	C18	1.531717
C16	H37	1.094120
C16	H36	1.093425
C17	C21	1.425070
C17	H38	1.077051
C18	C24	1.495160
C18	H40	1.094262
C18	H39	1.091750
C19	C23	1.358167
C19	H41	1.075968
C20	H42	1.078351
C21	C22	1.353571
C21	H43	1.077240
C22	H44	1.076969
C23	H45	1.078239
C24	C25	1.326345
C24	H46	1.087449
C25	H48	1.083262
C25	H47	1.081504

Total SCF energy

	Value	Units
Total Energy	-1164.99808570	Eh
Nuclear Repulsion	2409.79065985	Eh
Electronic Energy	-3574.78874555	Eh
One Electron Energy	-6375.96551174	Eh
Two Electron Energy	2801.17676619	Eh
Potential Energy	-2325.08443538	Eh
Kinetic Energy	1160.08634968	Eh
Virial Ratio	2.00423394
Dispersion correction	-0.030448242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46476	-4.42228	-0.95752
y	-6.63270	6.66762	0.03492
z	7.89230	-7.36928	0.52302
μ [Debye]			2.77465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9980857	Eh
Final Single Point Energy	-1165.02853394
Nuclear Repulsion	2409.79065985	Eh
Dispersion correction	-0.030448242	Eh

Report data

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