pefurazoate_CONF172_gas

Title:	pefurazoate_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211281
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_CONF172_gas
O	0.605035	-0.676326	0.762112
O	-3.151481	-0.111004	0.398995
O	-0.806664	-0.554350	2.494883
O	0.486238	1.001514	-2.118242
N	-0.365147	1.715074	-0.124304
N	1.930619	1.854604	-0.595291
N	4.129862	1.787161	-0.458771
C	-0.173054	1.466637	1.306960
C	-1.146429	2.238256	2.188153
C	-1.717547	1.540340	-0.653767
C	-0.194087	-0.035702	1.605962
C	0.640299	1.466038	-1.017980
C	-1.069754	3.742622	1.976191
C	-2.257746	0.153139	-0.581469
C	0.591768	-2.105243	0.773610
C	1.387276	-2.573641	-0.426077
C	-2.031219	-0.970124	-1.306989
C	1.393616	-4.098687	-0.569626
C	2.314231	2.981971	0.100500
C	3.077162	1.186767	-0.915269
C	-2.836023	-1.991998	-0.724678
C	-3.488768	-1.407543	0.307170
C	3.669464	2.913971	0.167039
C	0.036014	-4.677414	-0.826982
C	-0.370803	-5.147020	-1.999104
H	0.832960	1.803505	1.570537
H	-2.167094	1.877044	2.055882
H	-0.895427	2.005385	3.223625
H	-1.709528	1.874498	-1.689020
H	-2.382774	2.216768	-0.116222
H	-0.070822	4.124547	2.194476
H	-1.316655	4.034691	0.954750
H	-1.762915	4.258187	2.639775
H	-0.442805	-2.450248	0.727081
H	1.028838	-2.474329	1.706054
H	2.418207	-2.220003	-0.336994
H	0.972111	-2.128455	-1.333620
H	-1.365929	-1.055137	-2.149537
H	1.820326	-4.547696	0.333203
H	2.062765	-4.365808	-1.389924
H	1.609589	3.726280	0.428718
H	3.057483	0.261305	-1.468414
H	-2.911991	-3.019799	-1.038034
H	-4.196184	-1.774149	1.031899
H	4.342769	3.622062	0.622911
H	-0.657437	-4.698587	0.008812
H	-1.366270	-5.546737	-2.137880
H	0.279223	-5.157093	-2.865897

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	1.429025
O1	C11	1.327056
O2	C14	1.352717
O2	C22	1.342836
O3	C11	1.197676
O4	C12	1.204198
N5	C8	1.465311
N5	C10	1.462822
N5	C12	1.368063
N6	C12	1.412294
N6	C19	1.379217
N6	C20	1.364900
N7	C23	1.368687
N7	C20	1.295006
C8	C11	1.531949
C8	C9	1.522943
C8	H26	1.093168
C9	C13	1.521159
C9	H27	1.090746
C9	H28	1.090611
C10	C14	1.490426
C10	H30	1.090429
C10	H29	1.087876
C13	H31	1.091504
C13	H32	1.090691
C13	H33	1.089322
C14	C17	1.356250
C15	C16	1.513763
C15	H35	1.093941
C15	H34	1.091574
C16	C18	1.531800
C16	H36	1.093533
C16	H37	1.092789
C17	C21	1.425139
C17	H38	1.076905
C18	C24	1.498079
C18	H39	1.094893
C18	H40	1.091789
C19	C23	1.358568
C19	H41	1.076217
C20	H42	1.078349
C21	C22	1.353652
C21	H43	1.077190
C22	H44	1.077065
C23	H45	1.078217
C24	C25	1.326612
C24	H46	1.086220
C25	H48	1.083497
C25	H47	1.081659

Total SCF energy

	Value	Units
Total Energy	-1164.99623535	Eh
Nuclear Repulsion	2396.79392575	Eh
Electronic Energy	-3561.79016110	Eh
One Electron Energy	-6349.82663924	Eh
Two Electron Energy	2788.03647813	Eh
Potential Energy	-2325.08023183	Eh
Kinetic Energy	1160.08399648	Eh
Virial Ratio	2.00423438
Dispersion correction	-0.030580305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96737	1.96012	-1.00724
y	-8.76357	8.76648	0.00291
z	2.55830	-2.09890	0.45939
μ [Debye]			2.81393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99623535	Eh
Final Single Point Energy	-1165.02681566
Nuclear Repulsion	2396.79392575	Eh
Dispersion correction	-0.030580305	Eh

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