pefurazoate_CONF1009_water

Title:	pefurazoate_CONF1009_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210964
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_CONF1009_water
O	0.111119	-0.939069	1.061411
O	-1.574861	-0.420637	-1.804542
O	-1.222697	-0.400857	2.769619
O	-0.104572	2.743210	-1.836580
N	-0.522780	1.603077	0.083700
N	1.665712	2.197932	-0.532698
N	3.714927	1.462399	-0.201316
C	-0.172842	1.354331	1.480144
C	-0.803039	2.369171	2.429133
C	-1.931408	1.430176	-0.272899
C	-0.507035	-0.087222	1.851869
C	0.276572	2.208220	-0.816429
C	-0.423218	3.796743	2.069570
C	-2.232783	0.046744	-0.717518
C	-0.132048	-2.343526	1.239041
C	0.623149	-3.079183	0.155948
C	-3.076897	-0.900588	-0.245264
C	0.289119	-4.561936	0.187296
C	2.498979	3.279016	-0.710487
C	2.459992	1.128213	-0.239067
C	-2.926437	-2.035583	-1.100902
C	-2.000268	-1.687943	-2.021746
C	3.749895	2.805714	-0.482801
C	0.961071	-5.390129	-0.861201
C	1.787993	-4.956469	-1.805797
H	0.908135	1.445342	1.595069
H	-1.889151	2.266113	2.463468
H	-0.444590	2.139485	3.433615
H	-2.201122	2.157249	-1.037543
H	-2.555897	1.657380	0.590283
H	0.659932	3.923662	2.012729
H	-0.850250	4.113255	1.116792
H	-0.791430	4.486837	2.827981
H	-1.204847	-2.535086	1.165189
H	0.203465	-2.649665	2.232517
H	1.698174	-2.931368	0.288725
H	0.355569	-2.662165	-0.818195
H	-3.722997	-0.806255	0.612612
H	-0.793939	-4.695649	0.085268
H	0.534015	-4.981965	1.168892
H	2.131119	4.261741	-0.951047
H	2.066340	0.134543	-0.097289
H	-3.434978	-2.982998	-1.029664
H	-1.563811	-2.207852	-2.859114
H	4.674816	3.358651	-0.502439
H	0.727685	-6.450014	-0.823256
H	2.223594	-5.642396	-2.520925
H	2.071590	-3.916058	-1.907729

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	1.436378
O1	C11	1.316276
O2	C22	1.354331
O2	C14	1.353857
O3	C11	1.205323
O4	C12	1.213340
N5	C10	1.463315
N5	C8	1.460954
N5	C12	1.347366
N6	C12	1.417857
N6	C19	1.376476
N6	C20	1.364331
N7	C23	1.372935
N7	C20	1.299218
C8	C11	1.525759
C8	C9	1.525657
C8	H26	1.090872
C9	C13	1.520366
C9	H27	1.091531
C9	H28	1.090975
C10	C14	1.484048
C10	H30	1.089354
C10	H29	1.089064
C13	H31	1.092041
C13	H32	1.091019
C13	H33	1.089494
C14	C17	1.353880
C15	C16	1.511491
C15	H35	1.092376
C15	H34	1.092267
C16	C18	1.520235
C16	H36	1.093233
C16	H37	1.092912
C17	C21	1.429324
C17	H38	1.078098
C18	C24	1.495583
C18	H39	1.096040
C18	H40	1.095413
C19	C23	1.356704
C19	H41	1.076540
C20	H42	1.078166
C21	C22	1.351516
C21	H43	1.077629
C22	H44	1.077954
C23	H45	1.077777
C24	C25	1.328203
C24	H46	1.085940
C25	H48	1.083177
C25	H47	1.082429

Solvation input


CPCM Dielectric	-0.04263777Eh
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	-1165.01663888	Eh
Nuclear Repulsion	2357.49584540	Eh
Electronic Energy	-3522.51248428	Eh
One Electron Energy	-6271.02177534	Eh
Two Electron Energy	2748.50929106	Eh
Potential Energy	-2325.05040743	Eh
Kinetic Energy	1160.03376855	Eh
Virial Ratio	2.00429545
Dispersion correction	-0.028904414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35560	-0.03863	-1.39423
y	-11.52836	10.80357	-0.72478
z	6.44030	-5.24496	1.19534
μ [Debye]			5.01838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01663888	Eh
Final Single Point Energy	-1165.0455433
CPCM Dielectric	-0.04263777	Eh
Nuclear Repulsion	2357.4958454	Eh
Dispersion correction	-0.028904414	Eh

Report data

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