pefurazoate_CONF1223_water

Title:	pefurazoate_CONF1223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210952
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_CONF1223_water
O	0.044524	-1.755715	0.511293
O	-2.744739	0.325311	-1.704077
O	-0.048149	-0.845105	-1.522014
O	-0.344835	3.889754	-0.740577
N	-0.374058	1.666316	-0.262199
N	1.542877	2.712134	-1.139559
N	3.594282	3.414554	-1.533022
C	0.369269	0.582332	0.373509
C	0.212079	0.584818	1.895797
C	-1.809344	1.729109	0.037362
C	0.067921	-0.742086	-0.324491
C	0.205911	2.808755	-0.691171
C	0.583380	1.929533	2.502602
C	-2.522167	0.499378	-0.379070
C	-0.189307	-3.071990	-0.016799
C	-0.171985	-4.042184	1.140181
C	-3.019289	-0.556133	0.311282
C	1.183545	-4.137148	1.841387
C	2.149625	1.733498	-1.900854
C	2.464524	3.702334	-0.962002
C	-3.574010	-1.446652	-0.656790
C	-3.369695	-0.861214	-1.858923
C	3.405447	2.190898	-2.128764
C	1.183711	-5.183403	2.909072
C	1.436454	-4.960492	4.193409
H	1.433999	0.740314	0.185275
H	-0.796690	0.297831	2.198698
H	0.878935	-0.178911	2.296035
H	-2.228901	2.592428	-0.475694
H	-1.975758	1.888976	1.104484
H	0.589666	1.861479	3.590269
H	1.580513	2.249097	2.190861
H	-0.118107	2.722740	2.238926
H	0.585579	-3.318870	-0.746341
H	-1.156128	-3.089014	-0.524043
H	-0.444333	-5.020259	0.735171
H	-0.952350	-3.777458	1.858639
H	-2.992221	-0.688700	1.381139
H	1.463449	-3.172288	2.270597
H	1.944915	-4.385562	1.093694
H	1.637485	0.848133	-2.236168
H	2.252065	4.592069	-0.391055
H	-4.055483	-2.394017	-0.477290
H	-3.616754	-1.149955	-2.868001
H	4.183554	1.709317	-2.698482
H	0.947317	-6.194035	2.585248
H	1.416236	-5.760522	4.922507
H	1.674446	-3.970181	4.565478

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	1.437407
O1	C11	1.313973
O2	C14	1.354799
O2	C22	1.349959
O3	C11	1.207537
O4	C12	1.214216
N5	C10	1.467558
N5	C8	1.460028
N5	C12	1.351128
N6	C12	1.413459
N6	C19	1.380377
N6	C20	1.364352
N7	C23	1.374009
N7	C20	1.298166
C8	C9	1.530384
C8	C11	1.527121
C8	H26	1.092722
C9	C13	1.521294
C9	H27	1.091662
C9	H28	1.090032
C10	C14	1.481138
C10	H30	1.091788
C10	H29	1.088381
C13	H32	1.092510
C13	H33	1.091232
C13	H31	1.089812
C14	C17	1.355662
C15	C16	1.510026
C15	H34	1.092534
C15	H35	1.091938
C16	C18	1.529107
C16	H37	1.093266
C16	H36	1.093086
C17	C21	1.427551
C17	H38	1.078379
C18	C24	1.494858
C18	H40	1.095645
C18	H39	1.092484
C19	C23	1.355820
C19	H41	1.076380
C20	H42	1.078308
C21	C22	1.352629
C21	H43	1.077746
C22	H44	1.078262
C23	H45	1.077938
C24	C25	1.327814
C24	H46	1.087254
C25	H48	1.084339
C25	H47	1.082608

Solvation input


CPCM Dielectric	-0.04447518Eh
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	-1165.01790013	Eh
Nuclear Repulsion	2316.21551116	Eh
Electronic Energy	-3481.23341129	Eh
One Electron Energy	-6188.52878416	Eh
Two Electron Energy	2707.29537288	Eh
Potential Energy	-2325.03590000	Eh
Kinetic Energy	1160.01799987	Eh
Virial Ratio	2.00431019
Dispersion correction	-0.027408175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91997	-3.19065	-1.27068
y	-22.08473	18.86486	-3.21986
z	21.19206	-19.11240	2.07966
μ [Debye]			10.26431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01790013	Eh
Final Single Point Energy	-1165.0453083
CPCM Dielectric	-0.04447518	Eh
Nuclear Repulsion	2316.21551116	Eh
Dispersion correction	-0.027408175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License