pefurazoate_CONF2330_gas

Title:	pefurazoate_CONF2330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435590
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_CONF2330_gas
O	0.242072	-2.079464	-0.612290
O	-2.065190	2.425224	1.119743
O	-1.119693	-2.436389	-2.348364
O	0.805142	0.300467	-2.281481
N	-0.463086	0.477982	-0.420053
N	1.430751	1.844588	-0.742452
N	3.316875	2.971315	-0.539150
C	-1.423448	-0.456139	-0.996638
C	-2.288585	0.173010	-2.091281
C	-0.470620	0.590719	1.031557
C	-0.754134	-1.756773	-1.433566
C	0.584065	0.817740	-1.214344
C	-3.631161	-0.522583	-2.270129
C	-1.729348	1.189883	1.544986
C	1.009625	-3.241229	-0.932046
C	2.174912	-3.312086	0.029652
C	-2.675422	0.725229	2.396046
C	1.769590	-3.463478	1.496538
C	1.118783	3.017279	-0.083040
C	2.772758	1.893505	-1.004636
C	-3.659095	1.753595	2.504934
C	-3.233055	2.755665	1.705258
C	2.295735	3.685315	0.027416
C	2.957501	-3.656025	2.383903
C	3.341398	-2.816912	3.335977
H	-2.097849	-0.724647	-0.174340
H	-2.464539	1.210290	-1.798089
H	-1.745765	0.196673	-3.035632
H	0.397997	1.158609	1.362943
H	-0.367286	-0.404787	1.474214
H	-3.516414	-1.547926	-2.613398
H	-4.198001	-0.534620	-1.336835
H	-4.234240	0.006595	-3.007428
H	1.363212	-3.174251	-1.963144
H	0.381674	-4.133811	-0.854980
H	2.808553	-2.429461	-0.089303
H	2.787943	-4.167762	-0.269081
H	-2.673314	-0.233587	2.888580
H	1.099272	-4.325127	1.593523
H	1.203441	-2.588974	1.824382
H	0.114845	3.279693	0.199302
H	3.277502	1.098393	-1.529957
H	-4.560305	1.741241	3.094266
H	-3.639177	3.722563	1.459215
H	2.463177	4.650820	0.477114
H	3.548101	-4.550480	2.202981
H	4.222392	-3.000963	3.935376
H	2.793328	-1.906909	3.549152

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	1.330808
O1	C15	1.428664
O2	C22	1.347564
O2	C14	1.348958
O3	C11	1.196815
O4	C12	1.206328
N5	C10	1.456001
N5	C8	1.458536
N5	C12	1.357519
N6	C20	1.368253
N6	C12	1.412082
N6	C19	1.381069
N7	C23	1.368766
N7	C20	1.293992
C8	H26	1.096853
C8	C9	1.530534
C8	C11	1.526609
C9	H28	1.089501
C9	C13	1.522612
C9	H27	1.092186
C10	C14	1.485599
C10	H30	1.094374
C10	H29	1.089409
C13	H32	1.092012
C13	H33	1.089653
C13	H31	1.087349
C14	C17	1.354719
C15	H35	1.094059
C15	H34	1.092096
C15	C16	1.512540
C16	H36	1.093013
C16	C18	1.529366
C16	H37	1.094180
C17	C21	1.427237
C17	H38	1.077925
C18	H39	1.095980
C18	H40	1.092137
C18	C24	1.495200
C19	C23	1.357825
C19	H41	1.075393
C20	H42	1.078393
C21	C22	1.350976
C21	H43	1.076868
C22	H44	1.077202
C23	H45	1.078177
C24	C25	1.325870
C24	H46	1.087010
C25	H47	1.081344
C25	H48	1.083480

Total SCF energy

	Value	Units
Total Energy	-1164.99966788	Eh
Nuclear Repulsion	2304.23169827	Eh
Electronic Energy	-3469.23136615	Eh
One Electron Energy	-6164.50963530	Eh
Two Electron Energy	2695.27826915	Eh
Potential Energy	-2325.08370930	Eh
Kinetic Energy	1160.08404143	Eh
Virial Ratio	2.00423730
Dispersion correction	-0.025354104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89638	1.56331	-1.33307
y	-15.45100	15.09103	-0.35996
z	7.18167	-5.48915	1.69252
μ [Debye]			5.55210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99966788	Eh
Final Single Point Energy	-1165.02502198
Nuclear Repulsion	2304.23169827	Eh
Dispersion correction	-0.025354104	Eh

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