pefurazoate_CONF211_gas

Title:	pefurazoate_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211262
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_CONF211_gas
O	0.218246	-0.691739	0.794913
O	-3.429973	0.094319	0.065859
O	-1.320334	-0.425167	2.398786
O	0.491869	0.849318	-2.114061
N	-0.494952	1.718691	-0.247339
N	1.835480	1.711979	-0.503421
N	3.462722	2.913265	0.377122
C	-0.465987	1.509920	1.203294
C	-1.470945	2.371739	1.956395
C	-1.798483	1.608870	-0.901683
C	-0.608916	0.023196	1.546163
C	0.572593	1.363409	-1.028753
C	-1.272316	3.860137	1.713361
C	-2.437242	0.263754	-0.836887
C	0.172711	-2.115267	0.898140
C	1.093876	-2.676935	-0.162855
C	-2.229515	-0.895991	-1.508814
C	1.072426	-4.205190	-0.170795
C	2.996978	1.006671	-0.710912
C	2.190022	2.862914	0.149244
C	-3.154623	-1.839348	-0.974257
C	-3.851105	-1.177234	-0.020719
C	3.977827	1.756190	-0.144927
C	1.941713	-4.769044	-1.248839
C	3.001402	-5.539920	-1.048102
H	0.527245	1.790465	1.562766
H	-2.494217	2.072095	1.726345
H	-1.345029	2.157841	3.018369
H	-1.669000	1.899712	-1.942033
H	-2.464118	2.347806	-0.454455
H	-1.387175	4.132012	0.663206
H	-1.998814	4.440235	2.281095
H	-0.280682	4.187538	2.030858
H	-0.853855	-2.458627	0.747924
H	0.485547	-2.424589	1.899240
H	2.116032	-2.329589	0.009175
H	0.790367	-2.294650	-1.141771
H	-1.500439	-1.050126	-2.286293
H	0.042644	-4.548513	-0.320261
H	1.390060	-4.591669	0.801567
H	3.005663	0.059192	-1.219860
H	1.470755	3.631276	0.388418
H	-3.287266	-2.867661	-1.266864
H	-4.644158	-1.470310	0.646502
H	5.030112	1.530610	-0.083889
H	1.671411	-4.499357	-2.266288
H	3.598302	-5.909491	-1.870597
H	3.313206	-5.833514	-0.053001

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	1.427992
O1	C11	1.326539
O2	C14	1.352469
O2	C22	1.342272
O3	C11	1.197544
O4	C12	1.203619
N5	C8	1.465865
N5	C10	1.462676
N5	C12	1.369849
N6	C12	1.411509
N6	C19	1.374623
N6	C20	1.369789
N7	C23	1.369924
N7	C20	1.293920
C8	C11	1.532428
C8	C9	1.523100
C8	H26	1.092902
C9	C13	1.521134
C9	H27	1.090777
C9	H28	1.090594
C10	C14	1.490486
C10	H30	1.090463
C10	H29	1.087972
C13	H33	1.091482
C13	H31	1.090841
C13	H32	1.089328
C14	C17	1.356335
C15	C16	1.513184
C15	H35	1.093502
C15	H34	1.092840
C16	C18	1.528426
C16	H37	1.093863
C16	H36	1.093182
C17	C21	1.425306
C17	H38	1.076932
C18	C24	1.495249
C18	H39	1.095747
C18	H40	1.093501
C19	C23	1.358007
C19	H41	1.075556
C20	H42	1.079319
C21	C22	1.353779
C21	H43	1.077330
C22	H44	1.077038
C23	H45	1.077922
C24	C25	1.325702
C24	H46	1.086737
C25	H48	1.083349
C25	H47	1.081374

Total SCF energy

	Value	Units
Total Energy	-1164.99725887	Eh
Nuclear Repulsion	2367.30512239	Eh
Electronic Energy	-3532.30238126	Eh
One Electron Energy	-6290.73144884	Eh
Two Electron Energy	2758.42906758	Eh
Potential Energy	-2325.07922005	Eh
Kinetic Energy	1160.08196118	Eh
Virial Ratio	2.00423703
Dispersion correction	-0.029036618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33117	-2.21715	-0.88598
y	-10.92623	10.28410	-0.64213
z	2.67745	-2.62363	0.05382
μ [Debye]			2.78462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99725887	Eh
Final Single Point Energy	-1165.02629549
Nuclear Repulsion	2367.30512239	Eh
Dispersion correction	-0.029036618	Eh

Report data

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