pefurazoate_CONF886_water

Title:	pefurazoate_CONF886_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435340
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_CONF886_water
O	0.926494	-1.855016	1.750894
O	-1.139455	-0.168433	-1.764315
O	1.252586	-1.206890	-0.365784
O	2.751647	2.248268	0.242376
N	0.650890	1.385416	0.267897
N	1.347578	2.891336	-1.406020
N	1.514263	4.586156	-2.805684
C	0.990950	0.465722	1.344218
C	0.155314	0.667841	2.608163
C	-0.769785	1.531234	-0.051101
C	1.038465	-0.954993	0.793164
C	1.638031	2.148787	-0.234799
C	0.242059	2.094676	3.129899
C	-1.416751	0.280764	-0.518984
C	1.039636	-3.250538	1.417623
C	-0.279206	-3.838274	0.962964
C	-2.298831	-0.554354	0.082216
C	-1.380864	-3.704873	2.002783
C	0.765421	2.480108	-2.587175
C	1.794650	4.162596	-1.610465
C	-2.577223	-1.592875	-0.856507
C	-1.839459	-1.308538	-1.952506
C	0.882434	3.537867	-3.427953
C	-2.665955	-4.392620	1.669878
C	-2.952967	-5.048622	0.550893
H	2.026314	0.673636	1.627428
H	-0.885423	0.375610	2.454905
H	0.546151	-0.004393	3.370660
H	-0.906401	2.335014	-0.770601
H	-1.299796	1.854313	0.845628
H	1.275916	2.376727	3.334251
H	-0.166679	2.829243	2.434817
H	-0.316066	2.187694	4.061033
H	1.372855	-3.723815	2.340751
H	1.815754	-3.395995	0.665901
H	-0.087395	-4.895343	0.757433
H	-0.586576	-3.388121	0.016398
H	-2.708276	-0.442682	1.073413
H	-1.602710	-2.648230	2.186207
H	-1.026962	-4.090317	2.965494
H	0.369852	1.491769	-2.738298
H	2.289893	4.727710	-0.837428
H	-3.227136	-2.441562	-0.722007
H	-1.719364	-1.796243	-2.906131
H	0.551965	3.597516	-4.452087
H	-3.428548	-4.329634	2.440695
H	-3.920490	-5.513329	0.411022
H	-2.248891	-5.155153	-0.265106

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	1.439219
O1	C11	1.319025
O2	C14	1.352598
O2	C22	1.351022
O3	C11	1.205181
O4	C12	1.215620
N5	C8	1.456003
N5	C12	1.345320
N5	C10	1.463332
N6	C12	1.416863
N6	C20	1.363002
N6	C19	1.379544
N7	C23	1.373076
N7	C20	1.298679
C8	C11	1.524582
C8	H26	1.093350
C8	C9	1.528626
C9	H28	1.089061
C9	C13	1.521707
C9	H27	1.091797
C10	H29	1.087385
C10	C14	1.483629
C10	H30	1.090603
C13	H31	1.090950
C13	H32	1.090777
C13	H33	1.089572
C14	C17	1.355333
C15	H34	1.089583
C15	H35	1.090231
C15	C16	1.513768
C16	H36	1.093814
C16	C18	1.520746
C16	H37	1.092292
C17	C21	1.427315
C17	H38	1.078233
C18	H39	1.095150
C18	H40	1.095731
C18	C24	1.495085
C19	H41	1.075233
C19	C23	1.356265
C20	H42	1.078056
C21	C22	1.351428
C21	H43	1.077380
C22	H44	1.077812
C23	H45	1.077784
C24	H46	1.086128
C24	C25	1.328474
C25	H48	1.083017
C25	H47	1.082413

Solvation input


CPCM Dielectric	-0.04372629Eh
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	-1165.01592789	Eh
Nuclear Repulsion	2353.06368258	Eh
Electronic Energy	-3518.07961046	Eh
One Electron Energy	-6262.58827544	Eh
Two Electron Energy	2744.50866498	Eh
Potential Energy	-2325.05951689	Eh
Kinetic Energy	1160.04358900	Eh
Virial Ratio	2.00428634
Dispersion correction	-0.029317343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21000	10.70173	-2.50827
y	-18.23790	15.99002	-2.24788
z	17.08225	-14.69834	2.38391
μ [Debye]			10.48855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01592789	Eh
Final Single Point Energy	-1165.04524523
CPCM Dielectric	-0.04372629	Eh
Nuclear Repulsion	2353.06368258	Eh
Dispersion correction	-0.029317343	Eh

Report data

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