picarbutrazox_Z_CONF110_gas

Title:	picarbutrazox_Z_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401090
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF110_gas
O	-5.609214	-0.877531	0.206867
O	1.752842	-1.203164	-1.150410
O	-4.666776	-0.096173	2.111367
N	-3.435092	-1.023869	0.426343
N	-1.257582	-1.534692	0.111214
N	1.844628	1.536814	-2.110552
N	2.795677	-0.863434	-0.360490
N	3.717648	1.107476	-3.054642
N	1.833395	2.106554	-3.306829
N	2.950669	1.842610	-3.856896
C	-6.983023	-0.548175	0.544723
C	-7.432501	-1.288683	1.799151
C	-7.155849	0.959647	0.682825
C	-7.763228	-1.055069	-0.661999
C	-4.596362	-0.610533	1.024741
C	-2.148451	-1.009792	0.942960
C	0.012694	-1.619558	0.482858
C	3.440823	0.157690	-0.770908
C	4.626342	0.584120	-0.003090
C	0.960688	-2.205658	-0.528809
C	-1.800541	-0.507214	2.198884
C	3.019435	0.910763	-1.964861
C	0.458596	-1.172572	1.718442
C	-0.473638	-0.602112	2.571925
C	4.904849	-0.004278	1.233984
C	5.485159	1.570269	-0.483740
C	6.007046	0.388490	1.967942
C	6.592678	1.958734	0.256457
C	6.857333	1.374483	1.482821
C	0.703828	1.629827	-1.232160
H	-8.507557	-1.155818	1.926275
H	-6.942616	-0.922651	2.697833
H	-7.244005	-2.359469	1.709775
H	-8.215859	1.192791	0.790114
H	-6.638186	1.359231	1.551551
H	-6.795098	1.476748	-0.207575
H	-7.640323	-2.130994	-0.790899
H	-7.442746	-0.561537	-1.580094
H	-8.825824	-0.854062	-0.528183
H	-3.498520	-1.444657	-0.488269
H	1.611272	-2.957401	-0.075101
H	0.389512	-2.666847	-1.332869
H	-2.536197	-0.072533	2.854230
H	1.497561	-1.267886	1.999791
H	-0.168842	-0.232944	3.542437
H	4.252816	-0.775981	1.618334
H	5.313728	2.022849	-1.449926
H	6.205833	-0.076808	2.924338
H	7.251985	2.720953	-0.136543
H	7.720605	1.681150	2.058381
H	0.287525	2.630071	-1.307691
H	-0.052040	0.897538	-1.506679
H	1.014416	1.448310	-0.206808

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	1.328938
O1	C11	1.452575
O2	N7	1.351627
O2	C20	1.420876
O3	C15	1.204276
N4	C15	1.370210
N4	C16	1.386556
N4	H40	1.008762
N5	C16	1.327015
N5	C17	1.326244
N6	C22	1.339155
N6	C30	1.442792
N6	N9	1.325069
N7	C18	1.275676
N8	C22	1.309129
N8	N10	1.331274
N9	N10	1.273005
C11	C13	1.523965
C11	C12	1.524458
C11	C14	1.523758
C12	H32	1.087012
C12	H31	1.090669
C12	H33	1.090918
C13	H35	1.087349
C13	H34	1.090637
C13	H36	1.091030
C14	H39	1.089688
C14	H37	1.090567
C14	H38	1.090496
C16	C21	1.396772
C17	C23	1.387549
C17	C20	1.505216
C18	C22	1.473163
C18	C19	1.475413
C19	C25	1.397902
C19	C26	1.393227
C20	H42	1.088784
C20	H41	1.092807
C21	C24	1.381607
C21	H43	1.076855
C23	H44	1.080597
C23	C24	1.386693
C24	H45	1.082164
C25	C27	1.381231
C25	H46	1.080924
C26	C28	1.387586
C26	H47	1.080617
C27	H48	1.081994
C27	C29	1.389429
C28	C29	1.383965
C28	H49	1.081717
C29	H50	1.081921
C30	H51	1.086048
C30	H53	1.086628
C30	H52	1.087632

Total SCF energy

	Value	Units
Total Energy	-1384.97112794	Eh
Nuclear Repulsion	2781.95781472	Eh
Electronic Energy	-4166.92894267	Eh
One Electron Energy	-7412.39402509	Eh
Two Electron Energy	3245.46508242	Eh
Potential Energy	-2764.25455264	Eh
Kinetic Energy	1379.28342470	Eh
Virial Ratio	2.00412367
Dispersion correction	-0.026169731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.59922	35.06150	-1.53773
y	-1.64386	1.12608	-0.51778
z	13.25355	-11.26349	1.99006
μ [Debye]			6.52656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97112794	Eh
Final Single Point Energy	-1384.99729767
Nuclear Repulsion	2781.95781472	Eh
Dispersion correction	-0.026169731	Eh

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