pefurazoate_CONF1_water

Title:	pefurazoate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210967
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_CONF1_water
O	0.010906	-1.101182	-0.474757
O	-3.558213	0.251598	0.331530
O	-1.174476	-1.592091	1.366277
O	0.036143	1.801136	-2.217337
N	-0.446611	1.539218	-0.004521
N	1.760413	1.424894	-0.801704
N	3.822760	0.721690	-1.127047
C	-0.200069	0.610758	1.100568
C	-0.855824	1.030233	2.407527
C	-1.849050	1.878582	-0.257356
C	-0.544006	-0.820777	0.689441
C	0.383239	1.586963	-1.076228
C	-0.415960	2.411510	2.864622
C	-2.696554	0.706442	-0.614051
C	-0.072185	-2.421529	-1.026631
C	1.278970	-3.102146	-0.981818
C	-2.765332	-0.090928	-1.708869
C	1.851898	-3.322258	0.419755
C	2.502763	1.891955	0.262293
C	2.613690	0.727451	-1.602537
C	-3.718840	-1.107892	-1.411131
C	-4.164894	-0.847580	-0.160392
C	3.765128	1.450419	0.036124
C	2.401417	-2.084029	1.056376
C	2.140768	-1.662884	2.289146
H	0.873605	0.577836	1.293233
H	-1.943261	0.973641	2.351117
H	-0.558780	0.297093	3.159167
H	-1.880698	2.625637	-1.046474
H	-2.248530	2.365104	0.632108
H	-0.862538	2.649479	3.829384
H	0.667267	2.465172	2.987123
H	-0.710604	3.198688	2.169832
H	-0.398105	-2.295367	-2.059034
H	-0.828046	-3.007699	-0.504682
H	1.996207	-2.542996	-1.590086
H	1.151244	-4.068772	-1.474340
H	-2.190117	0.020958	-2.613333
H	2.672888	-4.040139	0.325518
H	1.107613	-3.790650	1.069470
H	2.093522	2.523680	1.032225
H	2.287303	0.243061	-2.508707
H	-4.030338	-1.921298	-2.045823
H	-4.888921	-1.328488	0.477259
H	4.639460	1.627549	0.641121
H	3.092335	-1.509351	0.444549
H	2.608432	-0.770836	2.687661
H	1.459279	-2.191604	2.945763

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	1.433452
O1	C11	1.319815
O2	C14	1.357742
O2	C22	1.348422
O3	C11	1.204377
O4	C12	1.211807
N5	C10	1.464899
N5	C8	1.464255
N5	C12	1.356277
N6	C12	1.413590
N6	C19	1.378883
N6	C20	1.362293
N7	C23	1.373803
N7	C20	1.299221
C8	C11	1.528598
C8	C9	1.521222
C8	H26	1.091320
C9	C13	1.519981
C9	H28	1.091188
C9	H27	1.090369
C10	C14	1.489767
C10	H30	1.089695
C10	H29	1.087106
C13	H32	1.091452
C13	H33	1.090503
C13	H31	1.089416
C14	C17	1.356155
C15	C16	1.513561
C15	H34	1.089953
C15	H35	1.089657
C16	C18	1.530066
C16	H36	1.094106
C16	H37	1.092363
C17	C21	1.425497
C17	H38	1.077704
C18	C24	1.496819
C18	H39	1.094650
C18	H40	1.093380
C19	C23	1.356345
C19	H41	1.076731
C20	H42	1.078103
C21	C22	1.353172
C21	H43	1.077726
C22	H44	1.078001
C23	H45	1.077893
C24	C25	1.328542
C24	H46	1.087177
C25	H48	1.084029
C25	H47	1.083177

Solvation input


CPCM Dielectric	-0.03761378Eh
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	-1165.01402962	Eh
Nuclear Repulsion	2471.92127508	Eh
Electronic Energy	-3636.93530470	Eh
One Electron Energy	-6500.82297775	Eh
Two Electron Energy	2863.88767306	Eh
Potential Energy	-2325.06671096	Eh
Kinetic Energy	1160.05268134	Eh
Virial Ratio	2.00427683
Dispersion correction	-0.033977267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00333	-4.94444	-0.94110
y	-7.11131	6.92306	-0.18825
z	11.62507	-10.77117	0.85390
μ [Debye]			3.26525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01402962	Eh
Final Single Point Energy	-1165.04800688
CPCM Dielectric	-0.03761378	Eh
Nuclear Repulsion	2471.92127508	Eh
Dispersion correction	-0.033977267	Eh

Report data

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