pefurazoate_CONF188_gas

Title:	pefurazoate_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211274
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_CONF188_gas
O	-0.485087	-1.268557	-0.074009
O	-2.615903	-0.107492	-1.893363
O	-1.151256	-1.300789	2.067961
O	0.203320	3.231808	-1.350921
N	-0.561773	1.460306	-0.137477
N	1.739649	1.811154	-0.477178
N	3.535423	0.534243	-0.409811
C	-0.383528	0.768717	1.133446
C	-1.055165	1.488873	2.306072
C	-1.936363	1.773934	-0.528067
C	-0.755311	-0.714382	1.100400
C	0.408230	2.242799	-0.695615
C	-0.597864	2.933650	2.438584
C	-2.769344	0.565139	-0.735480
C	-0.581152	-2.691904	-0.220822
C	0.799979	-3.289583	-0.403697
C	-3.706728	-0.044877	0.030637
C	1.743071	-3.082013	0.782893
C	2.812784	2.654408	-0.298123
C	2.247983	0.543116	-0.554795
C	-4.151503	-1.179692	-0.708371
C	-3.451752	-1.158940	-1.865996
C	3.900275	1.843215	-0.238637
C	3.064397	-3.747871	0.554974
C	4.188463	-3.101552	0.274759
H	0.687069	0.767933	1.357209
H	-2.143131	1.434967	2.227801
H	-0.803624	0.940033	3.212976
H	-1.897060	2.363543	-1.442204
H	-2.417071	2.406258	0.222709
H	-0.907311	3.555577	1.597529
H	-1.012536	3.383384	3.339995
H	0.489302	3.001710	2.513448
H	-1.193463	-2.863181	-1.105835
H	-1.094083	-3.127054	0.636982
H	1.264431	-2.889829	-1.309438
H	0.665885	-4.360818	-0.584119
H	-4.038553	0.267541	1.007225
H	1.273667	-3.470504	1.692157
H	1.912219	-2.015782	0.950648
H	2.696312	3.721509	-0.228810
H	1.622063	-0.311536	-0.752638
H	-4.892904	-1.904023	-0.416357
H	-3.456062	-1.795006	-2.735862
H	4.928862	2.126407	-0.085304
H	3.069753	-4.833866	0.595612
H	5.111640	-3.634815	0.090655
H	4.226028	-2.019773	0.203717

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	1.434120
O1	C11	1.326411
O2	C14	1.347839
O2	C22	1.343479
O3	C11	1.198674
O4	C12	1.203974
N5	C10	1.463018
N5	C8	1.457845
N5	C12	1.365547
N6	C12	1.416583
N6	C19	1.376502
N6	C20	1.368338
N7	C23	1.369608
N7	C20	1.295608
C8	C9	1.531265
C8	C11	1.529345
C8	H26	1.093731
C9	C13	1.521205
C9	H27	1.092109
C9	H28	1.089483
C10	C14	1.482587
C10	H30	1.092968
C10	H29	1.088499
C13	H33	1.091864
C13	H31	1.090836
C13	H32	1.089383
C14	C17	1.355634
C15	C16	1.515977
C15	H35	1.090083
C15	H34	1.089729
C16	C18	1.529870
C16	H37	1.094567
C16	H36	1.093566
C17	C21	1.425399
C17	H38	1.077700
C18	C24	1.497069
C18	H39	1.094544
C18	H40	1.092521
C19	C23	1.358017
C19	H41	1.075674
C20	H42	1.077658
C21	C22	1.352841
C21	H43	1.076849
C22	H44	1.077620
C23	H45	1.077822
C24	C25	1.326564
C24	H46	1.086768
C25	H48	1.084760
C25	H47	1.081905

Total SCF energy

	Value	Units
Total Energy	-1164.99726226	Eh
Nuclear Repulsion	2384.63641851	Eh
Electronic Energy	-3549.63368076	Eh
One Electron Energy	-6325.41850169	Eh
Two Electron Energy	2775.78482093	Eh
Potential Energy	-2325.07546950	Eh
Kinetic Energy	1160.07820724	Eh
Virial Ratio	2.00424028
Dispersion correction	-0.029952041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63656	-4.82080	-1.18424
y	-8.80908	8.50512	-0.30396
z	9.95775	-9.59730	0.36045
μ [Debye]			3.23991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99726226	Eh
Final Single Point Energy	-1165.0272143
Nuclear Repulsion	2384.63641851	Eh
Dispersion correction	-0.029952041	Eh

Report data

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