pefurazoate_CONF1610_water

Title:	pefurazoate_CONF1610_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210943
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_CONF1610_water
O	0.369537	-1.732452	0.456090
O	-2.542387	0.131535	-1.601625
O	0.271337	-0.807785	-1.571939
O	-0.302580	3.912773	-0.609857
N	-0.205292	1.665745	-0.269099
N	1.613124	2.855073	-1.175749
N	3.583258	3.696870	-1.693354
C	0.614247	0.618018	0.337377
C	0.487397	0.586450	1.862360
C	-1.636258	1.649721	0.063205
C	0.372103	-0.713431	-0.372106
C	0.301695	2.860068	-0.651397
C	0.812132	1.928594	2.499979
C	-2.281345	0.364316	-0.291461
C	0.140268	-3.053194	-0.063377
C	-0.320236	-3.930388	1.076885
C	-2.678228	-0.699213	0.449015
C	0.696835	-4.069965	2.198825
C	2.228196	1.930537	-1.996777
C	2.478311	3.902458	-1.044621
C	-3.202704	-1.658491	-0.467744
C	-3.087757	-1.099444	-1.694174
C	3.432365	2.473200	-2.300868
C	0.287767	-4.973657	3.318522
C	-0.854937	-5.643774	3.424030
H	1.662845	0.842133	0.126196
H	-0.502073	0.250118	2.175945
H	1.192511	-0.157053	2.234122
H	-2.119344	2.463618	-0.473790
H	-1.791497	1.840139	1.126881
H	0.093838	2.708479	2.243161
H	0.802899	1.836059	3.585705
H	1.805339	2.279829	2.214286
H	1.068638	-3.424732	-0.504033
H	-0.619932	-3.018928	-0.844295
H	-0.536927	-4.911492	0.646480
H	-1.268862	-3.548730	1.465230
H	-2.598914	-0.795218	1.520064
H	0.929304	-3.089635	2.626724
H	1.646867	-4.433378	1.791294
H	1.752962	1.017948	-2.312368
H	2.249266	4.767099	-0.442448
H	-3.606112	-2.631603	-0.240358
H	-3.351742	-1.439115	-2.682825
H	4.199499	2.052450	-2.930500
H	1.018574	-5.070522	4.116153
H	-1.052782	-6.272602	4.282801
H	-1.634599	-5.601713	2.673191

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	1.437626
O1	C11	1.313133
O2	C14	1.356046
O2	C22	1.349557
O3	C11	1.207748
O4	C12	1.214521
N5	C10	1.469131
N5	C8	1.461913
N5	C12	1.352625
N6	C12	1.412380
N6	C19	1.381002
N6	C20	1.364829
N7	C23	1.374485
N7	C20	1.297701
C8	C9	1.530575
C8	C11	1.527991
C8	H26	1.092878
C9	C13	1.520974
C9	H27	1.091103
C9	H28	1.090041
C10	C14	1.481280
C10	H30	1.091680
C10	H29	1.088193
C13	H33	1.091534
C13	H31	1.090927
C13	H32	1.089701
C14	C17	1.355328
C15	C16	1.510540
C15	H34	1.092744
C15	H35	1.090372
C16	C18	1.520745
C16	H37	1.093785
C16	H36	1.093055
C17	C21	1.426792
C17	H38	1.078264
C18	C24	1.495900
C18	H40	1.095770
C18	H39	1.094617
C19	C23	1.355351
C19	H41	1.076227
C20	H42	1.078275
C21	C22	1.352729
C21	H43	1.077678
C22	H44	1.078191
C23	H45	1.077943
C24	C25	1.328895
C24	H46	1.086129
C25	H48	1.083236
C25	H47	1.082615

Solvation input


CPCM Dielectric	-0.04358359Eh
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	-1165.01668311	Eh
Nuclear Repulsion	2327.28344141	Eh
Electronic Energy	-3492.30012452	Eh
One Electron Energy	-6210.55774365	Eh
Two Electron Energy	2718.25761913	Eh
Potential Energy	-2325.03266050	Eh
Kinetic Energy	1160.01597739	Eh
Virial Ratio	2.00431089
Dispersion correction	-0.028183620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09067	0.18215	-0.90852
y	-22.77693	19.56334	-3.21359
z	20.84437	-18.67519	2.16918
μ [Debye]			10.12194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01668311	Eh
Final Single Point Energy	-1165.04486673
CPCM Dielectric	-0.04358359	Eh
Nuclear Repulsion	2327.28344141	Eh
Dispersion correction	-0.028183620	Eh

Report data

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