pefurazoate_CONF774_gas

Title:	pefurazoate_CONF774_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211118
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_CONF774_gas
O	0.126662	-2.301789	1.324667
O	-4.133452	0.770640	-0.124355
O	-0.200599	-2.116334	-0.881189
O	-0.407641	2.311985	-2.060388
N	-0.777621	0.543311	-0.694577
N	1.358670	1.515255	-0.874886
N	3.326647	2.390043	-0.400796
C	-0.441684	-0.164544	0.524480
C	-1.456827	0.050357	1.656176
C	-2.076449	0.308004	-1.326686
C	-0.175622	-1.635688	0.218650
C	-0.007415	1.503498	-1.260973
C	-1.572347	1.512446	2.059775
C	-3.170440	1.248936	-0.947276
C	0.542208	-3.667512	1.200501
C	1.994958	-3.789072	0.781397
C	-3.446427	2.537439	-1.267684
C	2.970276	-3.077270	1.720064
C	2.260062	0.470804	-0.869348
C	2.073586	2.647044	-0.606695
C	-4.653075	2.871741	-0.586460
C	-5.020044	1.759232	0.088937
C	3.459084	1.040212	-0.575197
C	4.393253	-3.312078	1.325057
C	5.257231	-2.360168	1.000355
H	0.505390	0.234835	0.896781
H	-2.433943	-0.352524	1.386695
H	-1.117581	-0.529980	2.514341
H	-2.381431	-0.712759	-1.098967
H	-1.928703	0.343757	-2.405516
H	-0.608353	1.905156	2.388831
H	-1.930254	2.146054	1.249251
H	-2.269333	1.622317	2.889738
H	-0.109077	-4.197688	0.503504
H	0.393485	-4.088288	2.195450
H	2.125955	-3.428629	-0.241027
H	2.227571	-4.858297	0.752692
H	-2.856034	3.169610	-1.907870
H	2.811841	-3.441401	2.741732
H	2.769130	-2.003738	1.739096
H	1.984825	-0.536141	-1.132503
H	1.605904	3.618314	-0.567116
H	-5.175848	3.813369	-0.604420
H	-5.856699	1.529033	0.727414
H	4.417540	0.551639	-0.500625
H	4.719124	-4.348848	1.301474
H	6.275477	-2.588074	0.716445
H	4.979513	-1.312880	1.015033

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	1.432932
O1	C11	1.326024
O2	C14	1.354016
O2	C22	1.344936
O3	C11	1.200537
O4	C12	1.205362
N5	C10	1.463518
N5	C8	1.449142
N5	C12	1.354984
N6	C12	1.419644
N6	C19	1.379643
N6	C20	1.365276
N7	C23	1.367479
N7	C20	1.295610
C8	C9	1.535394
C8	C11	1.525970
C8	H26	1.093188
C9	C13	1.521164
C9	H27	1.090729
C9	H28	1.090104
C10	C14	1.492019
C10	H30	1.089487
C10	H29	1.089416
C13	H31	1.091688
C13	H33	1.089357
C13	H32	1.089268
C14	C17	1.356123
C15	C16	1.516874
C15	H34	1.091359
C15	H35	1.090456
C16	C18	1.529380
C16	H37	1.094612
C16	H36	1.091985
C17	C21	1.425420
C17	H38	1.076124
C18	C24	1.495336
C18	H39	1.096129
C18	H40	1.092379
C19	C23	1.359560
C19	H41	1.076543
C20	H42	1.078730
C21	C22	1.352222
C21	H43	1.077162
C22	H44	1.077328
C23	H45	1.078380
C24	C25	1.325904
C24	H46	1.087033
C25	H48	1.083584
C25	H47	1.081375

Total SCF energy

	Value	Units
Total Energy	-1164.99970959	Eh
Nuclear Repulsion	2305.67380340	Eh
Electronic Energy	-3470.67351299	Eh
One Electron Energy	-6167.41754514	Eh
Two Electron Energy	2696.74403215	Eh
Potential Energy	-2325.06785364	Eh
Kinetic Energy	1160.06814406	Eh
Virial Ratio	2.00425110
Dispersion correction	-0.027667334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58000	-8.59194	-1.01195
y	-12.79534	11.32955	-1.46580
z	13.81948	-12.48077	1.33871
μ [Debye]			5.66356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99970959	Eh
Final Single Point Energy	-1165.02737692
Nuclear Repulsion	2305.6738034	Eh
Dispersion correction	-0.027667334	Eh

Report data

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