pefurazoate_CONF960_water

Title:	pefurazoate_CONF960_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210854
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_CONF960_water
O	-1.203908	-0.828031	-0.337478
O	1.704223	-0.899406	-1.046037
O	-2.981756	0.100453	0.661611
O	-0.983695	2.050761	-0.877390
N	0.397362	1.122337	0.652874
N	1.251799	2.317805	-1.181037
N	2.513761	2.710538	-2.940607
C	-0.756564	0.654998	1.417959
C	-1.352440	1.747616	2.296910
C	1.687941	0.491839	0.932680
C	-1.790023	-0.030599	0.528777
C	0.134677	1.823452	-0.460947
C	-0.354845	2.275160	3.315503
C	1.796841	-0.845388	0.301042
C	-1.982595	-1.594963	-1.263968
C	-2.242125	-3.012059	-0.794491
C	1.939241	-2.092071	0.806696
C	-3.191140	-3.159535	0.391165
C	2.297386	3.097258	-0.739003
C	1.433497	2.125527	-2.515452
C	1.919819	-2.981156	-0.311852
C	1.765526	-2.200169	-1.404972
C	3.054963	3.328735	-1.841825
C	-2.628413	-2.948229	1.764392
C	-1.348337	-2.896487	2.115749
H	-0.384097	-0.139297	2.075648
H	-1.732415	2.564586	1.680634
H	-2.211358	1.328470	2.822297
H	1.789907	0.385243	2.011179
H	2.503956	1.141384	0.622863
H	-0.822858	3.027067	3.950542
H	0.009897	1.478841	3.967398
H	0.509924	2.745665	2.845359
H	-1.386907	-1.615856	-2.175852
H	-2.919759	-1.083109	-1.489955
H	-1.293364	-3.523554	-0.611096
H	-2.688455	-3.519765	-1.653225
H	2.031563	-2.348093	1.850220
H	-3.618710	-4.167982	0.373751
H	-4.049947	-2.496298	0.256021
H	2.384996	3.441438	0.277693
H	0.754461	1.535646	-3.110746
H	2.003707	-4.055545	-0.297718
H	1.697762	-2.415240	-2.459297
H	3.957912	3.914194	-1.905284
H	-3.377613	-2.874277	2.547634
H	-1.063215	-2.780235	3.153904
H	-0.537417	-2.964922	1.402481

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	1.432802
O1	C11	1.315229
O2	C14	1.351339
O2	C22	1.350769
O3	C11	1.206253
O4	C12	1.214846
N5	C10	1.463357
N5	C8	1.461269
N5	C12	1.342074
N6	C12	1.418054
N6	C19	1.377023
N6	C20	1.360385
N7	C23	1.372002
N7	C20	1.299987
C8	C11	1.526016
C8	C9	1.523626
C8	H26	1.096445
C9	C13	1.520207
C9	H27	1.091612
C9	H28	1.090621
C10	C14	1.482903
C10	H29	1.088540
C10	H30	1.088015
C13	H32	1.091846
C13	H33	1.090979
C13	H31	1.089805
C14	C17	1.352842
C15	C16	1.515231
C15	H35	1.091486
C15	H34	1.089410
C16	C18	1.525831
C16	H36	1.093347
C16	H37	1.092886
C17	C21	1.428985
C17	H38	1.078431
C18	C24	1.499021
C18	H39	1.095484
C18	H40	1.093479
C19	C23	1.357837
C19	H41	1.076943
C20	H42	1.078622
C21	C22	1.352279
C21	H43	1.077752
C22	H44	1.078169
C23	H45	1.078010
C24	C25	1.328429
C24	H46	1.086387
C25	H47	1.082855
C25	H48	1.082139

Solvation input


CPCM Dielectric	-0.04672629Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01300552	Eh
Nuclear Repulsion	2429.76561150	Eh
Electronic Energy	-3594.77861702	Eh
One Electron Energy	-6416.56082578	Eh
Two Electron Energy	2821.78220876	Eh
Potential Energy	-2325.07772060	Eh
Kinetic Energy	1160.06471507	Eh
Virial Ratio	2.00426553
Dispersion correction	-0.031458601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.88367	9.14410	1.26043
y	-11.97405	9.98782	-1.98622
z	15.30738	-13.18702	2.12036
μ [Debye]			8.04980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01300552	Eh
Final Single Point Energy	-1165.04446413
CPCM Dielectric	-0.04672629	Eh
Nuclear Repulsion	2429.7656115	Eh
Dispersion correction	-0.031458601	Eh

Report data

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