pefurazoate_CONF1400_gas

Title:	pefurazoate_CONF1400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435617
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1400_gas
O	0.813366	-1.475602	0.619699
O	-3.858297	0.393680	-0.110144
O	-0.097851	-1.162779	2.635717
O	-0.271482	1.588690	-2.440064
N	-0.477389	0.613760	-0.410313
N	1.392828	1.954791	-0.943983
N	2.986990	3.479145	-0.907954
C	-0.215107	0.622605	1.018371
C	-1.333133	1.254018	1.848739
C	-1.627824	-0.145232	-0.900969
C	0.148006	-0.771097	1.530598
C	0.155098	1.380786	-1.330692
C	-1.620792	2.689886	1.438143
C	-2.903309	0.616517	-1.042770
C	1.268609	-2.781137	0.996144
C	2.039324	-3.354160	-0.173933
C	-3.355514	1.518013	-1.949527
C	2.528475	-4.775594	0.113839
C	2.492045	1.360413	-0.358107
C	1.770098	3.226213	-1.271916
C	-4.670942	1.878432	-1.535802
C	-4.918013	1.162977	-0.415343
C	3.452685	2.321297	-0.349046
C	3.513041	-4.837511	1.239064
C	3.346179	-5.518387	2.364762
H	0.674175	1.234271	1.190888
H	-2.240913	0.652116	1.802899
H	-1.013668	1.228537	2.891039
H	-1.791531	-0.984829	-0.223437
H	-1.357140	-0.575361	-1.864779
H	-2.363728	3.130618	2.101714
H	-0.723947	3.310013	1.498305
H	-2.010936	2.763986	0.423124
H	0.410885	-3.412934	1.243931
H	1.891437	-2.717044	1.890846
H	2.893380	-2.710849	-0.405520
H	1.405002	-3.364026	-1.063305
H	-2.812239	1.882952	-2.803603
H	2.995426	-5.165929	-0.794928
H	1.677079	-5.428594	0.325926
H	2.499192	0.328292	-0.055381
H	1.095278	3.910014	-1.762291
H	-5.340108	2.574179	-2.013646
H	-5.770069	1.093973	0.240193
H	4.461208	2.239715	0.023457
H	4.427996	-4.266942	1.100026
H	4.097968	-5.524126	3.141937
H	2.452777	-6.102023	2.551462

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	1.432962
O1	C11	1.329950
O2	C14	1.353311
O2	C22	1.344605
O3	C11	1.197977
O4	C12	1.206607
N5	C10	1.462981
N5	C8	1.452587
N5	C12	1.354794
N6	C19	1.380150
N6	C20	1.366158
N6	C12	1.418098
N7	C20	1.295094
N7	C23	1.367429
C8	C11	1.528605
C8	C9	1.529109
C8	H26	1.093032
C9	H28	1.090457
C9	C13	1.520873
C9	H27	1.090161
C10	H30	1.089592
C10	C14	1.492391
C10	H29	1.091225
C13	H32	1.092020
C13	H31	1.089277
C13	H33	1.089939
C14	C17	1.356242
C15	H34	1.093735
C15	H35	1.092023
C15	C16	1.513749
C16	C18	1.530541
C16	H37	1.092449
C16	H36	1.094026
C17	H38	1.075999
C17	C21	1.425279
C18	H39	1.093738
C18	H40	1.093739
C18	C24	1.496441
C19	H41	1.075624
C19	C23	1.358753
C20	H42	1.078626
C21	H43	1.077117
C21	C22	1.352164
C22	H44	1.077260
C23	H45	1.078208
C24	H46	1.087209
C24	C25	1.326134
C25	H48	1.083354
C25	H47	1.081305

Total SCF energy

	Value	Units
Total Energy	-1164.99884021	Eh
Nuclear Repulsion	2276.86960587	Eh
Electronic Energy	-3441.86844608	Eh
One Electron Energy	-6109.67385068	Eh
Two Electron Energy	2667.80540461	Eh
Potential Energy	-2325.06757446	Eh
Kinetic Energy	1160.06873425	Eh
Virial Ratio	2.00424984
Dispersion correction	-0.026375319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77954	-5.35582	-0.57628
y	-15.41838	14.05546	-1.36292
z	8.61620	-8.25587	0.36033
μ [Debye]			3.87111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99884021	Eh
Final Single Point Energy	-1165.02521553
Nuclear Repulsion	2276.86960587	Eh
Dispersion correction	-0.026375319	Eh

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