pefurazoate_CONF514_octanol

Title:	pefurazoate_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211013
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_CONF514_octanol
O	0.232220	-0.868154	1.070843
O	-1.564812	-0.426434	-1.731846
O	-1.029882	-0.340138	2.833536
O	-0.105133	2.639288	-1.913161
N	-0.476805	1.642818	0.091348
N	1.697425	2.226324	-0.602426
N	3.775800	1.566659	-0.304631
C	-0.087789	1.426953	1.480490
C	-0.735099	2.426007	2.437153
C	-1.891449	1.446770	-0.225439
C	-0.367736	-0.019922	1.881616
C	0.301796	2.187595	-0.866396
C	-0.469493	3.867444	2.034771
C	-2.194251	0.053176	-0.638166
C	0.020459	-2.273178	1.278809
C	0.716437	-3.018172	0.162276
C	-3.021050	-0.891338	-0.129380
C	0.371512	-4.506834	0.206310
C	2.493133	3.318523	-0.860429
C	2.532600	1.193448	-0.286103
C	-2.887333	-2.036205	-0.973456
C	-1.986567	-1.694513	-1.921992
C	3.765116	2.893014	-0.648939
C	1.065933	-5.268353	-0.876685
C	0.455425	-5.887314	-1.879862
H	0.991321	1.560720	1.567025
H	-1.809160	2.253643	2.528431
H	-0.316338	2.241817	3.427834
H	-2.187758	2.157997	-0.995697
H	-2.493115	1.681821	0.651568
H	-0.958652	4.134929	1.096777
H	-0.849903	4.547343	2.796904
H	0.598178	4.068539	1.925181
H	-1.052183	-2.480435	1.273248
H	0.418241	-2.563756	2.254344
H	1.798811	-2.882151	0.238116
H	0.405310	-2.607815	-0.801202
H	-3.646126	-0.788739	0.743404
H	-0.710768	-4.635030	0.115664
H	0.658896	-4.917032	1.180276
H	2.087201	4.275220	-1.142807
H	2.170109	0.198520	-0.082461
H	-3.389002	-2.985259	-0.877461
H	-1.569350	-2.222338	-2.764568
H	4.673575	3.469343	-0.724491
H	2.151757	-5.287334	-0.827127
H	1.013009	-6.414203	-2.644171
H	-0.624822	-5.895096	-1.975397

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	1.436031
O1	C11	1.317876
O2	C14	1.349946
O2	C22	1.349836
O3	C11	1.202966
O4	C12	1.210510
N5	C10	1.462876
N5	C8	1.458645
N5	C12	1.349176
N6	C12	1.420901
N6	C19	1.375724
N6	C20	1.365434
N7	C23	1.370358
N7	C20	1.298143
C8	C11	1.527324
C8	C9	1.527195
C8	H26	1.090807
C9	C13	1.519934
C9	H27	1.091626
C9	H28	1.091208
C10	C14	1.484634
C10	H29	1.089468
C10	H30	1.089216
C13	H33	1.091957
C13	H31	1.091173
C13	H32	1.089872
C14	C17	1.354462
C15	C16	1.511968
C15	H35	1.092856
C15	H34	1.092496
C16	C18	1.528734
C16	H36	1.093520
C16	H37	1.092466
C17	C21	1.428658
C17	H38	1.078424
C18	C24	1.494995
C18	H40	1.095199
C18	H39	1.093609
C19	C23	1.357839
C19	H41	1.076934
C20	H42	1.078310
C21	C22	1.351981
C21	H43	1.077771
C22	H44	1.078241
C23	H45	1.078499
C24	C25	1.327478
C24	H46	1.087120
C25	H48	1.084491
C25	H47	1.082904

Solvation input


CPCM Dielectric	-0.03617296Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02568426	Eh
Nuclear Repulsion	2350.66455135	Eh
Electronic Energy	-3515.69023561	Eh
One Electron Energy	-6257.30960506	Eh
Two Electron Energy	2741.61936945	Eh
Potential Energy	-2325.07223071	Eh
Kinetic Energy	1160.04654646	Eh
Virial Ratio	2.00429219
Dispersion correction	-0.028785323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78755	1.55358	-1.23397
y	-12.08155	11.57299	-0.50856
z	6.41688	-5.29158	1.12530
μ [Debye]			4.43733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02568426	Eh
Final Single Point Energy	-1165.05446958
CPCM Dielectric	-0.03617296	Eh
Nuclear Repulsion	2350.66455135	Eh
Dispersion correction	-0.028785323	Eh

Report data

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