pefurazoate_CONF456_gas

Title:	pefurazoate_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211184
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_CONF456_gas
O	0.613286	-1.323048	1.721563
O	-2.193438	-1.004381	-1.012176
O	-1.401280	-0.902937	2.602246
O	-0.466660	2.700955	-1.336447
N	-0.599576	1.186297	0.350304
N	1.477249	1.815776	-0.578219
N	3.469459	0.872541	-0.696314
C	-0.105246	0.924225	1.703301
C	-0.686818	1.881543	2.742674
C	-2.048561	1.122417	0.136722
C	-0.393179	-0.532877	2.066510
C	0.072753	1.958859	-0.556790
C	-0.373381	3.337932	2.433626
C	-2.394127	0.330923	-1.069011
C	0.487583	-2.736769	1.933360
C	-0.192420	-3.422569	0.765313
C	-2.887416	0.670240	-2.282258
C	0.551096	-3.276465	-0.565487
C	2.342076	2.780050	-1.049256
C	2.225011	0.679589	-0.401201
C	-3.002295	-0.543409	-3.022810
C	-2.561711	-1.520651	-2.199754
C	3.558732	2.181807	-1.093665
C	1.921831	-3.874579	-0.527183
C	3.058802	-3.214597	-0.706265
H	0.975316	1.062090	1.696355
H	-1.763553	1.736864	2.844119
H	-0.261438	1.612478	3.713108
H	-2.477958	2.121097	0.040998
H	-2.497642	0.663551	1.016936
H	0.698497	3.502927	2.309807
H	-0.869097	3.684704	1.526543
H	-0.708929	3.980346	3.246910
H	-0.051461	-2.929017	2.861855
H	1.512665	-3.088150	2.047305
H	-1.214998	-3.054419	0.664938
H	-0.273745	-4.483319	1.023464
H	-3.121585	1.667657	-2.613862
H	0.599550	-2.227063	-0.863292
H	-0.038318	-3.779794	-1.338396
H	2.009657	3.771392	-1.300506
H	1.793393	-0.250924	-0.071772
H	-3.357426	-0.665320	-4.032086
H	-2.457203	-2.586547	-2.315712
H	4.498619	2.616634	-1.392699
H	1.965005	-4.941840	-0.321708
H	4.014776	-3.718556	-0.660112
H	3.090150	-2.152710	-0.919628

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	1.435014
O1	C11	1.325266
O2	C14	1.351497
O2	C22	1.346292
O3	C11	1.200094
O4	C12	1.203968
N5	C10	1.466034
N5	C8	1.464119
N5	C12	1.368100
N6	C12	1.411928
N6	C19	1.378269
N6	C20	1.371643
N7	C23	1.371144
N7	C20	1.293435
C8	C11	1.529043
C8	C9	1.528064
C8	H26	1.089343
C9	C13	1.521454
C9	H28	1.093200
C9	H27	1.091138
C10	C14	1.483129
C10	H29	1.091287
C10	H30	1.089499
C13	H31	1.091548
C13	H32	1.090314
C13	H33	1.089366
C14	C17	1.352937
C15	C16	1.515605
C15	H34	1.090702
C15	H35	1.089608
C16	C18	1.531402
C16	H37	1.094736
C16	H36	1.091456
C17	C21	1.426379
C17	H38	1.076864
C18	C24	1.496035
C18	H40	1.094595
C18	H39	1.091916
C19	C23	1.356510
C19	H41	1.075355
C20	H42	1.077345
C21	C22	1.351494
C21	H43	1.076856
C22	H44	1.077266
C23	H45	1.077907
C24	C25	1.326782
C24	H46	1.087718
C25	H48	1.083564
C25	H47	1.081661

Total SCF energy

	Value	Units
Total Energy	-1164.99854538	Eh
Nuclear Repulsion	2379.98593612	Eh
Electronic Energy	-3544.98448150	Eh
One Electron Energy	-6316.35024360	Eh
Two Electron Energy	2771.36576210	Eh
Potential Energy	-2325.07233167	Eh
Kinetic Energy	1160.07378629	Eh
Virial Ratio	2.00424521
Dispersion correction	-0.029198545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74202	-2.27130	-0.52928
y	-6.93295	6.70509	-0.22786
z	6.39590	-5.77496	0.62094
μ [Debye]			2.15323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99854538	Eh
Final Single Point Energy	-1165.02774393
Nuclear Repulsion	2379.98593612	Eh
Dispersion correction	-0.029198545	Eh

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