pefurazoate_CONF68_water

Title:	pefurazoate_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210874
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_CONF68_water
O	0.085127	-1.014475	0.171932
O	-3.686575	0.448638	0.049040
O	-1.499610	-0.926534	1.743794
O	0.163464	1.273381	-2.425613
N	-0.508779	1.665021	-0.283281
N	1.764954	1.498942	-0.845379
N	3.912719	1.008276	-0.883885
C	-0.346831	1.106910	1.064720
C	-1.120343	1.878946	2.125714
C	-1.884283	1.872026	-0.738898
C	-0.680541	-0.387403	1.043926
C	0.414271	1.447033	-1.253024
C	-0.599675	1.604620	3.529161
C	-2.687719	0.623636	-0.852528
C	-0.120216	-2.420838	-0.039531
C	0.939368	-2.907580	-0.997767
C	-2.630651	-0.449331	-1.680550
C	2.367782	-2.804923	-0.458644
C	2.364645	2.302139	0.102857
C	2.753979	0.748869	-1.408379
C	-3.656687	-1.343938	-1.254513
C	-4.260353	-0.746034	-0.201959
C	3.681368	1.982688	0.056933
C	2.570491	-3.600599	0.789854
C	2.899771	-3.087589	1.969224
H	0.709394	1.164392	1.333484
H	-1.008517	2.944415	1.914134
H	-2.187082	1.659627	2.077255
H	-1.846499	2.390713	-1.694262
H	-2.368803	2.558859	-0.045376
H	0.454330	1.872460	3.619395
H	-1.151304	2.199123	4.256889
H	-0.704437	0.559101	3.815637
H	-1.119182	-2.576617	-0.452768
H	-0.061655	-2.948195	0.915107
H	0.862292	-2.364739	-1.943333
H	0.706968	-3.951305	-1.225091
H	-1.938445	-0.589734	-2.494179
H	2.633490	-1.761241	-0.277744
H	3.047578	-3.167965	-1.234927
H	1.829873	3.042404	0.672735
H	2.558318	0.031069	-2.188575
H	-3.907850	-2.302909	-1.677195
H	-5.081588	-1.031122	0.435328
H	4.478703	2.408447	0.643730
H	2.419297	-4.673927	0.705537
H	3.033317	-3.711545	2.843606
H	3.056473	-2.023259	2.103844

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	1.436920
O1	C11	1.319030
O2	C14	1.356894
O2	C22	1.348875
O3	C11	1.204720
O4	C12	1.211620
N5	C8	1.467931
N5	C10	1.463711
N5	C12	1.356444
N6	C12	1.411812
N6	C19	1.379821
N6	C20	1.362993
N7	C23	1.374096
N7	C20	1.298100
C8	C11	1.531263
C8	C9	1.523177
C8	H26	1.091398
C9	C13	1.521845
C9	H27	1.092014
C9	H28	1.090129
C10	C14	1.488925
C10	H30	1.089712
C10	H29	1.087743
C13	H31	1.091241
C13	H32	1.089640
C13	H33	1.089107
C14	C17	1.356516
C15	C16	1.509256
C15	H34	1.092229
C15	H35	1.092185
C16	C18	1.530215
C16	H37	1.093182
C16	H36	1.093029
C17	C21	1.426387
C17	H38	1.077429
C18	C24	1.494302
C18	H40	1.093864
C18	H39	1.092061
C19	C23	1.355698
C19	H41	1.076445
C20	H42	1.078066
C21	C22	1.352691
C21	H43	1.077668
C22	H44	1.077885
C23	H45	1.077657
C24	C25	1.327599
C24	H46	1.087199
C25	H48	1.084194
C25	H47	1.082451

Solvation input


CPCM Dielectric	-0.03902951Eh
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	-1165.01524905	Eh
Nuclear Repulsion	2414.23055638	Eh
Electronic Energy	-3579.24580543	Eh
One Electron Energy	-6385.29811103	Eh
Two Electron Energy	2806.05230560	Eh
Potential Energy	-2325.06231069	Eh
Kinetic Energy	1160.04706164	Eh
Virial Ratio	2.00428275
Dispersion correction	-0.030421321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22842	-5.34272	-1.11430
y	-9.26361	9.49199	0.22838
z	11.44890	-10.68864	0.76026
μ [Debye]			3.47756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01524905	Eh
Final Single Point Energy	-1165.04567037
CPCM Dielectric	-0.03902951	Eh
Nuclear Repulsion	2414.23055638	Eh
Dispersion correction	-0.030421321	Eh

Report data

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