pefurazoate_CONF88_gas

Title:	pefurazoate_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211100
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_CONF88_gas
O	-0.110788	-1.038037	0.223209
O	-3.755749	0.427219	0.018019
O	-1.662572	-1.039592	1.843130
O	0.128785	1.351730	-2.220020
N	-0.610753	1.664250	-0.086238
N	1.676875	1.371135	-0.572428
N	3.773015	0.686884	-0.546675
C	-0.540890	1.026232	1.230868
C	-1.366798	1.743378	2.290150
C	-1.951306	1.922831	-0.613347
C	-0.878914	-0.466318	1.142630
C	0.345689	1.443858	-1.038655
C	-0.959370	3.198407	2.466572
C	-2.765447	0.699869	-0.860749
C	-0.199265	-2.447722	-0.000253
C	1.139286	-2.916373	-0.530545
C	-2.711448	-0.272883	-1.804808
C	2.273732	-2.784110	0.488506
C	2.308005	2.080656	0.427183
C	2.623308	0.561053	-1.129477
C	-3.733956	-1.207890	-1.473019
C	-4.328453	-0.727380	-0.356074
C	3.593420	1.639770	0.419986
C	3.604047	-3.132034	-0.099218
C	4.282951	-4.240233	0.164344
H	0.499115	1.060656	1.563753
H	-2.434224	1.658320	2.084184
H	-1.216716	1.209071	3.229132
H	-1.840361	2.487649	-1.536175
H	-2.475064	2.573378	0.087079
H	-1.100411	3.785913	1.558612
H	-1.547648	3.668030	3.253918
H	0.090330	3.285890	2.753255
H	-1.002539	-2.632913	-0.717483
H	-0.455355	-2.960948	0.929053
H	1.382666	-2.372689	-1.447979
H	1.038402	-3.964991	-0.821648
H	-2.020510	-0.310710	-2.630129
H	2.062667	-3.427882	1.347257
H	2.314402	-1.757810	0.863296
H	1.811574	2.847488	0.996299
H	2.391340	-0.100940	-1.948269
H	-3.993859	-2.111255	-1.999053
H	-5.138870	-1.085540	0.256115
H	4.405664	1.965553	1.049672
H	4.021036	-2.406210	-0.791575
H	5.238917	-4.443922	-0.298375
H	3.913059	-4.985365	0.858891

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	1.430026
O1	C11	1.327485
O2	C14	1.351765
O2	C22	1.342026
O3	C11	1.197273
O4	C12	1.204640
N5	C8	1.465168
N5	C10	1.463486
N5	C12	1.367645
N6	C12	1.412343
N6	C19	1.378756
N6	C20	1.364651
N7	C23	1.369189
N7	C20	1.295113
C8	C11	1.532890
C8	C9	1.522662
C8	H26	1.092524
C9	C13	1.521260
C9	H28	1.090732
C9	H27	1.090438
C10	C14	1.489855
C10	H30	1.090014
C10	H29	1.087630
C13	H33	1.091655
C13	H31	1.090618
C13	H32	1.089280
C14	C17	1.356617
C15	C16	1.514121
C15	H34	1.092686
C15	H35	1.092059
C16	C18	1.530662
C16	H36	1.093852
C16	H37	1.092940
C17	C21	1.424726
C17	H38	1.077024
C18	C24	1.495396
C18	H39	1.093821
C18	H40	1.093350
C19	C23	1.358942
C19	H41	1.076275
C20	H42	1.078176
C21	C22	1.353471
C21	H43	1.077186
C22	H44	1.076954
C23	H45	1.078137
C24	C25	1.326077
C24	H46	1.086305
C25	H48	1.083715
C25	H47	1.081420

Total SCF energy

	Value	Units
Total Energy	-1164.99716379	Eh
Nuclear Repulsion	2398.55608687	Eh
Electronic Energy	-3563.55325066	Eh
One Electron Energy	-6353.42089221	Eh
Two Electron Energy	2789.86764155	Eh
Potential Energy	-2325.08038434	Eh
Kinetic Energy	1160.08322055	Eh
Virial Ratio	2.00423585
Dispersion correction	-0.030390284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76140	-6.71277	-0.95138
y	-7.04887	7.28793	0.23906
z	8.20033	-7.55588	0.64446
μ [Debye]			2.98333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99716379	Eh
Final Single Point Energy	-1165.02755407
Nuclear Repulsion	2398.55608687	Eh
Dispersion correction	-0.030390284	Eh

Report data

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