pefurazoate_CONF768_water

Title:	pefurazoate_CONF768_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435347
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_CONF768_water
O	0.867626	-1.741187	0.661850
O	-2.480423	-0.064403	-1.557832
O	0.310657	-0.898679	-1.331285
O	-0.401485	3.786171	-0.666854
N	-0.239336	1.574760	-0.155846
N	1.592871	2.778812	-1.011744
N	3.452233	2.269858	-2.078775
C	0.584495	0.593102	0.544435
C	0.315052	0.572364	2.052892
C	-1.685001	1.523920	0.096567
C	0.527881	-0.763540	-0.152655
C	0.243778	2.761372	-0.590195
C	0.489684	1.943906	2.686227
C	-2.292820	0.218069	-0.246587
C	1.015155	-3.072630	0.134195
C	-0.304335	-3.810046	0.063823
C	-2.765003	-0.799766	0.513108
C	-1.019341	-3.935707	1.411009
C	2.431791	3.863656	-0.871747
C	2.264448	1.854395	-1.760601
C	-3.265500	-1.782193	-0.393003
C	-3.057396	-1.283486	-1.632162
C	3.571949	3.518732	-1.517684
C	-0.232086	-4.728710	2.403439
C	0.307232	-4.238021	3.513139
H	1.631538	0.891187	0.439815
H	-0.674959	0.171735	2.276490
H	1.028558	-0.114262	2.505754
H	-2.157794	2.309678	-0.489145
H	-1.902886	1.745658	1.143039
H	0.390080	1.870278	3.768602
H	1.479193	2.355967	2.481044
H	-0.250622	2.670268	2.348220
H	1.699009	-3.561434	0.826840
H	1.496711	-3.037729	-0.843626
H	-0.086285	-4.805443	-0.333552
H	-0.967048	-3.328932	-0.657587
H	-2.766023	-0.843979	1.590537
H	-1.981552	-4.425638	1.237839
H	-1.243687	-2.945639	1.813807
H	2.155021	4.743952	-0.317884
H	1.816929	0.925771	-2.075699
H	-3.714066	-2.731450	-0.149991
H	-3.268512	-1.659228	-2.620327
H	4.475036	4.099453	-1.611847
H	-0.083908	-5.778879	2.165331
H	0.875695	-4.860564	4.192087
H	0.191244	-3.196396	3.790790

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	1.439766
O1	C11	1.317057
O2	C22	1.350772
O2	C14	1.354381
O3	C11	1.206075
O4	C12	1.213447
N5	C12	1.352814
N5	C10	1.468416
N5	C8	1.460392
N6	C12	1.413527
N6	C19	1.378504
N6	C20	1.366144
N7	C23	1.374351
N7	C20	1.297951
C8	H26	1.093663
C8	C11	1.526308
C8	C9	1.532473
C9	H28	1.088866
C9	C13	1.520769
C9	H27	1.091156
C10	H30	1.091671
C10	H29	1.088121
C10	C14	1.480691
C13	H32	1.091340
C13	H31	1.089439
C13	H33	1.090827
C14	C17	1.355021
C15	H35	1.090527
C15	H34	1.089194
C15	C16	1.513205
C16	H37	1.091371
C16	H36	1.093740
C16	C18	1.530338
C17	H38	1.078336
C17	C21	1.427129
C18	H39	1.093559
C18	C24	1.494504
C18	H40	1.092159
C19	H41	1.076237
C19	C23	1.355053
C20	H42	1.077916
C21	C22	1.351862
C21	H43	1.077662
C22	H44	1.078064
C23	H45	1.077808
C24	H46	1.086972
C24	C25	1.327808
C25	H47	1.082442
C25	H48	1.084217

Solvation input


CPCM Dielectric	-0.04243035Eh
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	-1165.01628753	Eh
Nuclear Repulsion	2362.19008905	Eh
Electronic Energy	-3527.20637658	Eh
One Electron Energy	-6280.84182593	Eh
Two Electron Energy	2753.63544935	Eh
Potential Energy	-2325.04492192	Eh
Kinetic Energy	1160.02863439	Eh
Virial Ratio	2.00429959
Dispersion correction	-0.029604147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97495	1.15082	-0.82414
y	-18.21990	16.08269	-2.13721
z	19.77860	-17.19491	2.58369
μ [Debye]			8.77651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01628753	Eh
Final Single Point Energy	-1165.04589168
CPCM Dielectric	-0.04243035	Eh
Nuclear Repulsion	2362.19008905	Eh
Dispersion correction	-0.029604147	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License