pefurazoate_CONF131_gas

Title:	pefurazoate_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211300
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_CONF131_gas
O	-0.239783	-1.401990	0.016943
O	-2.165844	0.322261	-2.139153
O	-1.361690	-1.226303	1.944496
O	-0.195167	3.292901	-1.223579
N	-0.541509	1.432068	0.042893
N	1.588175	1.957785	-0.805277
N	3.415286	0.817270	-1.281514
C	-0.039174	0.640155	1.161394
C	-0.268916	1.318885	2.512116
C	-1.990244	1.565735	-0.069385
C	-0.636931	-0.765137	1.106779
C	0.219073	2.298515	-0.686574
C	0.552359	0.694464	3.632326
C	-2.592879	0.467717	-0.870170
C	-0.672645	-2.748529	-0.187044
C	0.020454	-3.757286	0.711880
C	-3.534509	-0.464785	-0.588500
C	1.548254	-3.652115	0.745866
C	2.611508	2.875128	-0.892130
C	2.140429	0.732550	-1.071112
C	-3.695461	-1.238971	-1.776763
C	-2.833305	-0.714171	-2.677069
C	3.724463	2.146833	-1.162991
C	2.070643	-2.572334	1.643022
C	2.983103	-1.666506	1.314772
H	1.037887	0.513798	1.043382
H	0.016521	2.367849	2.401897
H	-1.325483	1.305982	2.784392
H	-2.216285	2.536560	-0.509764
H	-2.445468	1.559174	0.921683
H	0.421933	1.255138	4.557246
H	0.256992	-0.334178	3.829351
H	1.617245	0.701765	3.393526
H	-0.430942	-2.945488	-1.231500
H	-1.757252	-2.810397	-0.078370
H	-0.263498	-4.742383	0.331064
H	-0.380107	-3.701743	1.725871
H	-4.041200	-0.594854	0.353534
H	1.950659	-3.533096	-0.264301
H	1.937348	-4.606808	1.114637
H	2.447628	3.929052	-0.753451
H	1.547879	-0.167184	-1.114898
H	-4.361808	-2.070583	-1.933903
H	-2.600632	-0.959078	-3.700075
H	4.734579	2.503433	-1.283348
H	1.674874	-2.575257	2.656262
H	3.340673	-0.941693	2.034472
H	3.415538	-1.606341	0.323658

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	1.429037
O1	C11	1.323273
O2	C14	1.346787
O2	C22	1.345009
O3	C11	1.199883
O4	C12	1.203650
N5	C8	1.459627
N5	C10	1.459214
N5	C12	1.364308
N6	C12	1.415849
N6	C19	1.377052
N6	C20	1.369983
N7	C23	1.370174
N7	C20	1.294877
C8	C9	1.529021
C8	C11	1.528117
C8	H26	1.090850
C9	C13	1.522913
C9	H27	1.092679
C9	H28	1.091162
C10	C14	1.486630
C10	H30	1.090636
C10	H29	1.089738
C13	H33	1.091357
C13	H31	1.089423
C13	H32	1.088193
C14	C17	1.354830
C15	C16	1.518566
C15	H35	1.091792
C15	H34	1.090001
C16	C18	1.531793
C16	H36	1.093648
C16	H37	1.091656
C17	C21	1.427319
C17	H38	1.077535
C18	C24	1.497901
C18	H40	1.094909
C18	H39	1.093861
C19	C23	1.357368
C19	H41	1.075567
C20	H42	1.078218
C21	C22	1.352508
C21	H43	1.077167
C22	H44	1.077338
C23	H45	1.077953
C24	C25	1.326972
C24	H46	1.087795
C25	H48	1.083017
C25	H47	1.082210

Total SCF energy

	Value	Units
Total Energy	-1164.99557363	Eh
Nuclear Repulsion	2415.49172031	Eh
Electronic Energy	-3580.48729394	Eh
One Electron Energy	-6387.42815438	Eh
Two Electron Energy	2806.94086043	Eh
Potential Energy	-2325.08352732	Eh
Kinetic Energy	1160.08795368	Eh
Virial Ratio	2.00423039
Dispersion correction	-0.031306620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32359	-5.10940	-0.78581
y	-14.05362	13.13736	-0.91626
z	15.55091	-14.91844	0.63247
μ [Debye]			3.46379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99557363	Eh
Final Single Point Energy	-1165.02688025
Nuclear Repulsion	2415.49172031	Eh
Dispersion correction	-0.031306620	Eh

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