pefurazoate_CONF2386_water

Title:	pefurazoate_CONF2386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435386
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_CONF2386_water
O	0.214059	-1.560463	0.579360
O	-2.656092	0.497921	-1.616050
O	0.199309	-0.439294	-1.351150
O	-0.709735	2.826618	-2.021500
N	-0.401461	1.873653	0.027930
N	1.417673	2.540327	-1.291561
N	3.505481	3.119387	-0.898525
C	0.363005	0.812735	0.685074
C	0.064127	0.683445	2.174504
C	-1.850859	1.848051	0.249354
C	0.223431	-0.465957	-0.143536
C	0.013833	2.408517	-1.145341
C	0.300953	1.980106	2.932528
C	-2.506012	0.623222	-0.275609
C	0.113179	-2.826004	-0.096823
C	-0.068288	-3.898826	0.949987
C	-2.943848	-0.503387	0.339697
C	1.112606	-4.036641	1.911255
C	2.117239	2.264684	-2.442448
C	2.307104	3.058903	-0.399049
C	-3.383380	-1.384942	-0.693005
C	-3.177409	-0.724392	-1.854874
C	3.400358	2.614509	-2.171261
C	0.870022	-5.100187	2.933086
C	1.593633	-6.204571	3.073070
H	1.426029	1.053673	0.618152
H	-0.946476	0.314307	2.356392
H	0.735523	-0.078803	2.569913
H	-2.282233	2.752016	-0.177080
H	-2.035928	1.903805	1.320559
H	0.158337	1.820295	4.000836
H	1.320757	2.342616	2.791138
H	-0.379057	2.777119	2.631199
H	1.018511	-2.994967	-0.684746
H	-0.739231	-2.807375	-0.778521
H	-0.213814	-4.840589	0.415404
H	-0.991908	-3.714935	1.506132
H	-2.949406	-0.689749	1.401637
H	1.278037	-3.084827	2.425024
H	2.023649	-4.257025	1.348196
H	1.653888	1.835939	-3.314296
H	2.011546	3.408945	0.577780
H	-3.792231	-2.375633	-0.581138
H	-3.358215	-0.978796	-2.886788
H	4.255668	2.528772	-2.821493
H	0.022942	-4.938227	3.594813
H	1.361030	-6.941887	3.830647
H	2.445009	-6.413753	2.435293

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	C11	1.311720
O1	C15	1.438400
O2	C14	1.354624
O2	C22	1.350132
O3	C11	1.208149
O4	C12	1.210791
N5	C10	1.466437
N5	C12	1.354664
N5	C8	1.463487
N6	C19	1.374741
N6	C20	1.362566
N6	C12	1.417576
N7	C20	1.299708
N7	C23	1.373248
C8	H26	1.092039
C8	C11	1.530075
C8	C9	1.524613
C9	H27	1.091176
C9	H28	1.090020
C9	C13	1.520532
C10	H30	1.088503
C10	H29	1.088615
C10	C14	1.484930
C13	H32	1.091515
C13	H33	1.090157
C13	H31	1.089569
C14	C17	1.356300
C15	H35	1.091633
C15	C16	1.509864
C15	H34	1.092624
C16	H36	1.092646
C16	H37	1.093703
C16	C18	1.528901
C17	H38	1.078183
C17	C21	1.427165
C18	H39	1.094201
C18	H40	1.093437
C18	C24	1.494696
C19	C23	1.357319
C19	H41	1.076399
C20	H42	1.078925
C21	C22	1.352291
C21	H43	1.077563
C22	H44	1.078081
C23	H45	1.077825
C24	C25	1.327732
C24	H46	1.087041
C25	H47	1.082433
C25	H48	1.084139

Solvation input


CPCM Dielectric	-0.04883875Eh
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	-1165.01676325	Eh
Nuclear Repulsion	2336.00725901	Eh
Electronic Energy	-3501.02402226	Eh
One Electron Energy	-6228.77591237	Eh
Two Electron Energy	2727.75189011	Eh
Potential Energy	-2325.05250042	Eh
Kinetic Energy	1160.03573716	Eh
Virial Ratio	2.00429386
Dispersion correction	-0.027701952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83362	-3.02803	-1.19441
y	-21.67469	19.35958	-2.31511
z	21.46243	-18.89492	2.56751
μ [Debye]			9.29703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01676325	Eh
Final Single Point Energy	-1165.0444652
CPCM Dielectric	-0.04883875	Eh
Nuclear Repulsion	2336.00725901	Eh
Dispersion correction	-0.027701952	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License