pefurazoate_CONF1149_water

Title:	pefurazoate_CONF1149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210955
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_CONF1149_water
O	1.139558	-1.520211	1.016756
O	-2.280363	-0.236841	-1.468581
O	0.528013	-0.957502	-1.057740
O	-0.405152	3.678378	-1.098718
N	-0.142381	1.608809	-0.190164
N	1.654041	2.750958	-1.195387
N	3.611200	3.669327	-1.624206
C	0.720698	0.762089	0.625547
C	0.430225	0.904002	2.123460
C	-1.585376	1.513476	0.058865
C	0.742908	-0.668021	0.093023
C	0.290452	2.722717	-0.818653
C	0.518658	2.350571	2.585475
C	-2.125869	0.156148	-0.181684
C	1.359503	-2.896008	0.652745
C	0.090917	-3.718798	0.705996
C	-2.545479	-0.826414	0.651915
C	-0.558381	-3.730855	2.080860
C	2.431098	1.763056	-1.765749
C	2.419625	3.878876	-1.152789
C	-2.976503	-1.904463	-0.179180
C	-2.783622	-1.491248	-1.451666
C	3.624771	2.353868	-2.019888
C	-1.762024	-4.608158	2.213444
C	-2.325591	-5.336795	1.255994
H	1.751979	1.102328	0.497242
H	-0.537420	0.473458	2.387646
H	1.177548	0.320906	2.660111
H	-2.089768	2.230530	-0.585453
H	-1.816461	1.808150	1.084072
H	-0.252282	2.988199	2.149635
H	0.403359	2.405296	3.667755
H	1.489047	2.786629	2.337848
H	2.081836	-3.255994	1.384824
H	1.823652	-2.951578	-0.332340
H	0.376281	-4.735797	0.420955
H	-0.616503	-3.372197	-0.050717
H	-2.553598	-0.788263	1.729669
H	-0.848529	-2.715728	2.372542
H	0.176486	-4.040841	2.832944
H	2.062313	0.775287	-1.980094
H	2.053827	4.806659	-0.743000
H	-3.365784	-2.858914	0.135004
H	-2.961885	-1.952585	-2.409699
H	4.491720	1.904768	-2.476726
H	-2.204461	-4.628071	3.205238
H	-3.202822	-5.938074	1.457811
H	-1.946555	-5.368162	0.241911

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	1.440034
O1	C11	1.317893
O2	C14	1.354405
O2	C22	1.351700
O3	C11	1.205916
O4	C12	1.214738
N5	C10	1.467426
N5	C8	1.458501
N5	C12	1.350235
N6	C12	1.414956
N6	C19	1.380247
N6	C20	1.363867
N7	C23	1.373747
N7	C20	1.298459
C8	C9	1.532402
C8	C11	1.526201
C8	H26	1.093511
C9	C13	1.521131
C9	H27	1.091558
C9	H28	1.089260
C10	C14	1.480654
C10	H30	1.091459
C10	H29	1.087991
C13	H33	1.092301
C13	H31	1.091272
C13	H32	1.089779
C14	C17	1.355134
C15	C16	1.512987
C15	H35	1.090374
C15	H34	1.089630
C16	C18	1.520521
C16	H36	1.094060
C16	H37	1.092332
C17	C21	1.427827
C17	H38	1.078460
C18	C24	1.495325
C18	H40	1.096244
C18	H39	1.095330
C19	C23	1.355913
C19	H41	1.075934
C20	H42	1.078201
C21	C22	1.351729
C21	H43	1.077603
C22	H44	1.078164
C23	H45	1.077957
C24	C25	1.328620
C24	H46	1.086187
C25	H48	1.083059
C25	H47	1.082497

Solvation input


CPCM Dielectric	-0.04286726Eh
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	-1165.01684391	Eh
Nuclear Repulsion	2358.05336224	Eh
Electronic Energy	-3523.07020615	Eh
One Electron Energy	-6272.38883832	Eh
Two Electron Energy	2749.31863217	Eh
Potential Energy	-2325.03228751	Eh
Kinetic Energy	1160.01544360	Eh
Virial Ratio	2.00431149
Dispersion correction	-0.029543506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37123	3.86785	-0.50338
y	-19.72872	16.90200	-2.82672
z	18.56769	-15.80731	2.76038
μ [Debye]			10.12371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01684391	Eh
Final Single Point Energy	-1165.04638742
CPCM Dielectric	-0.04286726	Eh
Nuclear Repulsion	2358.05336224	Eh
Dispersion correction	-0.029543506	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License