pefurazoate_CONF149_gas

Title:	pefurazoate_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211291
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_CONF149_gas
O	0.818430	-0.607823	1.045632
O	-3.174926	-0.077038	0.090504
O	-1.057380	-0.508491	2.270161
O	0.680322	0.814199	-2.191206
N	-0.309330	1.624284	-0.304705
N	2.015205	1.744198	-0.612921
N	4.195828	1.676178	-0.298043
C	-0.226648	1.486645	1.152616
C	-1.276103	2.310407	1.888792
C	-1.624189	1.483347	-0.930878
C	-0.244195	0.007157	1.558114
C	0.757416	1.334116	-1.106167
C	-0.922562	2.515387	3.356174
C	-2.235701	0.127906	-0.860015
C	1.045225	-1.985233	1.370615
C	0.415481	-2.927825	0.365907
C	-2.058141	-1.007457	-1.580078
C	0.980950	-2.777928	-1.037775
C	2.350097	2.902140	0.057011
C	3.178718	1.057217	-0.806620
C	-2.942974	-1.975949	-1.023848
C	-3.587888	-1.350700	-0.011561
C	3.695475	2.834318	0.232982
C	0.428610	-3.723430	-2.057150
C	-0.485977	-4.664735	-1.859039
H	0.751055	1.861036	1.462807
H	-1.339218	3.285629	1.398035
H	-2.260325	1.847510	1.814300
H	-1.520780	1.777339	-1.973485
H	-2.293856	2.209494	-0.469182
H	-1.660352	3.155683	3.838014
H	-0.903278	1.574364	3.902521
H	0.051093	2.995331	3.469852
H	0.677038	-2.193995	2.376002
H	2.131138	-2.092880	1.375476
H	-0.668061	-2.787827	0.362916
H	0.596796	-3.944238	0.729386
H	-1.380850	-1.136531	-2.407169
H	2.070491	-2.906172	-1.009460
H	0.823244	-1.758182	-1.400063
H	1.628389	3.665494	0.292237
H	3.197583	0.105207	-1.312865
H	-3.072111	-2.996692	-1.342014
H	-4.337779	-1.672552	0.691451
H	4.336042	3.561929	0.705004
H	0.837655	-3.604898	-3.056342
H	-0.815931	-5.301934	-2.668245
H	-0.937249	-4.846335	-0.891992

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	1.433286
O1	C11	1.330417
O2	C14	1.351899
O2	C22	1.342822
O3	C11	1.197570
O4	C12	1.205640
N5	C8	1.466140
N5	C10	1.463151
N5	C12	1.365462
N6	C12	1.411911
N6	C19	1.379054
N6	C20	1.365000
N7	C23	1.368806
N7	C20	1.294711
C8	C11	1.534152
C8	C9	1.523776
C8	H26	1.091920
C9	C13	1.523226
C9	H27	1.093565
C9	H28	1.090191
C10	C14	1.488687
C10	H30	1.090370
C10	H29	1.088188
C13	H33	1.091455
C13	H31	1.089258
C13	H32	1.088297
C14	C17	1.356122
C15	C16	1.514759
C15	H35	1.091246
C15	H34	1.090847
C16	C18	1.520706
C16	H37	1.094572
C16	H36	1.092553
C17	C21	1.424885
C17	H38	1.076784
C18	C24	1.496054
C18	H39	1.097428
C18	H40	1.093620
C19	C23	1.358531
C19	H41	1.076524
C20	H42	1.078408
C21	C22	1.353357
C21	H43	1.076950
C22	H44	1.077103
C23	H45	1.078215
C24	C25	1.327318
C24	H46	1.086164
C25	H48	1.082499
C25	H47	1.081530

Total SCF energy

	Value	Units
Total Energy	-1164.99644212	Eh
Nuclear Repulsion	2420.08501468	Eh
Electronic Energy	-3585.08145681	Eh
One Electron Energy	-6396.60611542	Eh
Two Electron Energy	2811.52465861	Eh
Potential Energy	-2325.06898891	Eh
Kinetic Energy	1160.07254679	Eh
Virial Ratio	2.00424447
Dispersion correction	-0.031315202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95409	2.99209	-0.96200
y	-8.80105	8.99235	0.19130
z	5.98328	-5.36662	0.61665
μ [Debye]			2.94486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99644212	Eh
Final Single Point Energy	-1165.02775732
Nuclear Repulsion	2420.08501468	Eh
Dispersion correction	-0.031315202	Eh

Report data

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