pefurazoate_CONF42_water

Title:	pefurazoate_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210902
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_CONF42_water
O	-0.455120	-1.875674	1.034947
O	-3.122853	-0.156371	0.072070
O	-0.293391	-0.888420	-0.961394
O	-0.196837	2.290783	-2.016941
N	-0.491441	1.591428	0.133188
N	1.627711	1.566873	-0.882265
N	3.608209	0.836858	-1.510675
C	-0.137206	0.474373	1.006693
C	-0.767685	0.546207	2.394371
C	-1.912064	1.946311	0.042224
C	-0.333503	-0.834622	0.243539
C	0.237100	1.830931	-0.984612
C	-0.406641	1.825744	3.132500
C	-2.745954	0.929986	-0.648953
C	-0.427702	-3.191259	0.452387
C	0.939077	-3.602630	-0.059462
C	-3.186389	0.804752	-1.922672
C	2.081323	-3.425864	0.943611
C	2.505210	1.913940	0.122263
C	2.352572	0.924303	-1.837526
C	-3.871793	-0.446034	-1.993092
C	-3.793701	-0.986586	-0.756376
C	3.715096	1.457407	-0.290692
C	2.571375	-2.017522	1.079349
C	2.693399	-1.352264	2.222432
H	0.940917	0.499478	1.185851
H	-1.849459	0.413029	2.359594
H	-0.380034	-0.300085	2.961382
H	-1.995725	2.896144	-0.479592
H	-2.281989	2.125680	1.050835
H	-0.816785	2.719473	2.661824
H	-0.792189	1.791316	4.150871
H	0.675344	1.954069	3.197830
H	-1.180416	-3.264139	-0.335581
H	-0.734775	-3.842578	1.269006
H	1.180560	-3.089514	-0.992125
H	0.848904	-4.661378	-0.313708
H	-3.031168	1.511384	-2.721302
H	2.919052	-4.036851	0.593353
H	1.797554	-3.825582	1.921216
H	2.210837	2.479850	0.990073
H	1.903477	0.533998	-2.736654
H	-4.357119	-0.880975	-2.851544
H	-4.165397	-1.903055	-0.327489
H	4.659580	1.550866	0.220325
H	2.871285	-1.529607	0.153574
H	3.092708	-0.345964	2.253038
H	2.404600	-1.790208	3.171263

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	1.439059
O1	C11	1.313357
O2	C14	1.357239
O2	C22	1.351154
O3	C11	1.206800
O4	C12	1.210565
N5	C10	1.467101
N5	C8	1.461611
N5	C12	1.355585
N6	C12	1.419155
N6	C19	1.378237
N6	C20	1.360457
N7	C23	1.372904
N7	C20	1.300424
C8	C11	1.527876
C8	C9	1.525881
C8	H26	1.093196
C9	C13	1.520658
C9	H27	1.090496
C9	H28	1.089947
C10	C14	1.485266
C10	H30	1.089180
C10	H29	1.086956
C13	H33	1.091525
C13	H31	1.090186
C13	H32	1.089455
C14	C17	1.353524
C15	C16	1.516344
C15	H34	1.092146
C15	H35	1.088750
C16	C18	1.530401
C16	H37	1.092575
C16	H36	1.091541
C17	C21	1.428007
C17	H38	1.077605
C18	C24	1.497332
C18	H39	1.094429
C18	H40	1.093623
C19	C23	1.357490
C19	H41	1.077035
C20	H42	1.078172
C21	C22	1.351947
C21	H43	1.077801
C22	H44	1.077969
C23	H45	1.077925
C24	C25	1.328193
C24	H46	1.088608
C25	H48	1.084196
C25	H47	1.083062

Solvation input


CPCM Dielectric	-0.04106073Eh
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	-1165.01423482	Eh
Nuclear Repulsion	2448.65269431	Eh
Electronic Energy	-3613.66692913	Eh
One Electron Energy	-6455.08434275	Eh
Two Electron Energy	2841.41741362	Eh
Potential Energy	-2325.06291214	Eh
Kinetic Energy	1160.04867732	Eh
Virial Ratio	2.00428047
Dispersion correction	-0.032255395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.67695	-5.18657	-1.50962
y	-10.07241	8.89733	-1.17509
z	16.66126	-13.78034	2.88092
μ [Debye]			8.79017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01423482	Eh
Final Single Point Energy	-1165.04649022
CPCM Dielectric	-0.04106073	Eh
Nuclear Repulsion	2448.65269431	Eh
Dispersion correction	-0.032255395	Eh

Report data

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