picarbutrazox_Z_CONF96_gas

Title:	picarbutrazox_Z_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401009
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_CONF96_gas
O	-4.287025	0.359389	0.495845
O	1.870381	-1.905570	-1.134362
O	-3.809589	-0.480418	2.543149
N	-2.520869	-0.914454	0.706084
N	-0.572526	-1.994778	0.320078
N	1.311556	0.477864	-2.851897
N	2.486581	-1.015596	-0.320132
N	3.397689	0.364881	-3.319951
N	1.441589	0.667696	-4.157953
N	2.684420	0.595709	-4.421969
C	-5.482875	1.088576	0.880328
C	-5.923579	1.733106	-0.427790
C	-6.561897	0.136527	1.382389
C	-5.155358	2.166254	1.906739
C	-3.577961	-0.348315	1.369323
C	-1.495589	-1.694165	1.221049
C	0.474477	-2.725775	0.679894
C	2.817189	0.062159	-0.912080
C	3.459904	1.126943	-0.122499
C	1.480711	-3.041813	-0.394712
C	-1.430202	-2.134967	2.546224
C	2.532095	0.286513	-2.341516
C	0.642217	-3.200227	1.968586
C	-0.338149	-2.898617	2.903327
C	4.152968	2.162525	-0.745757
C	3.366820	1.114922	1.271482
C	4.741155	3.165582	0.010135
C	3.954019	2.118406	2.018689
C	4.642351	3.149418	1.391397
C	0.026642	0.516610	-2.196804
H	-6.828770	2.318181	-0.267348
H	-6.141188	0.981971	-1.187872
H	-5.157658	2.403826	-0.818669
H	-6.756662	-0.652423	0.654465
H	-6.302230	-0.322064	2.333248
H	-7.491332	0.689834	1.522122
H	-4.341252	2.803863	1.558764
H	-4.882737	1.750715	2.873543
H	-6.029879	2.801871	2.049876
H	-2.437053	-0.729719	-0.281371
H	2.354767	-3.536442	0.039017
H	1.043594	-3.715595	-1.133811
H	-2.197626	-1.886367	3.259346
H	1.516266	-3.777615	2.236058
H	-0.248650	-3.253434	3.921598
H	4.258114	2.178696	-1.821978
H	2.822981	0.320155	1.763487
H	5.279933	3.960500	-0.487889
H	3.868554	2.101467	3.097125
H	5.097042	3.936016	1.978891
H	-0.170142	-0.425650	-1.689392
H	-0.000446	1.327981	-1.471305
H	-0.725317	0.694062	-2.959541

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	1.452446
O1	C15	1.329128
O2	C20	1.410664
O2	N7	1.354521
O3	C15	1.203732
N4	C15	1.370344
N4	C16	1.387205
N4	H40	1.008077
N5	C16	1.324448
N5	C17	1.326665
N6	C30	1.442793
N6	C22	1.336720
N6	N9	1.326170
N7	C18	1.273287
N8	C22	1.308713
N8	N10	1.332846
N9	N10	1.272602
C11	C13	1.524057
C11	C14	1.523869
C11	C12	1.523421
C12	H33	1.090544
C12	H31	1.089690
C12	H32	1.090542
C13	H36	1.090653
C13	H35	1.087136
C13	H34	1.090985
C14	H37	1.091055
C14	H38	1.087062
C14	H39	1.090543
C16	C21	1.398095
C17	C20	1.505711
C17	C23	1.383462
C18	C22	1.474754
C18	C19	1.473189
C19	C25	1.393276
C19	C26	1.397137
C20	H41	1.093962
C20	H42	1.091476
C21	C24	1.379588
C21	H43	1.076701
C23	H44	1.081147
C23	C24	1.387742
C24	H45	1.082026
C25	C27	1.386889
C25	H46	1.081466
C26	C28	1.382064
C26	H47	1.081427
C27	C29	1.384886
C27	H48	1.081760
C28	C29	1.389346
C28	H49	1.081950
C29	H50	1.081956
C30	H52	1.088763
C30	H53	1.085679
C30	H51	1.088138

Total SCF energy

	Value	Units
Total Energy	-1384.97154369	Eh
Nuclear Repulsion	2855.83847561	Eh
Electronic Energy	-4240.81001930	Eh
One Electron Energy	-7560.28476735	Eh
Two Electron Energy	3319.47474805	Eh
Potential Energy	-2764.26873047	Eh
Kinetic Energy	1379.29718678	Eh
Virial Ratio	2.00411395
Dispersion correction	-0.026113486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.96726	30.23387	-1.73339
y	10.07599	-10.05006	0.02593
z	14.28402	-12.31696	1.96706
μ [Debye]			6.66448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97154369	Eh
Final Single Point Energy	-1384.99765717
Nuclear Repulsion	2855.83847561	Eh
Dispersion correction	-0.026113486	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License