picarbutrazox_E_CONF206_gas

Title:	picarbutrazox_E_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401548
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_E_CONF206_gas
O	-5.905129	0.060638	1.521748
O	1.845078	-1.504952	0.384326
O	-5.365530	0.789426	-0.554249
N	-3.848686	-0.211706	0.832513
N	-1.674418	-0.801299	0.713868
N	4.408050	-2.107345	-0.994158
N	2.385789	-0.287440	0.647312
N	3.635063	-0.759012	-2.465219
N	4.612639	-2.653331	-2.185932
N	4.150337	-1.841502	-3.049290
C	-7.301163	0.450513	1.486184
C	-7.436920	1.964416	1.374303
C	-8.045496	-0.268967	0.367051
C	-7.820150	-0.021480	2.838781
C	-5.083319	0.270033	0.494861
C	-2.689133	-0.244485	0.070684
C	-0.501881	-0.915679	0.107414
C	3.376969	-0.014477	-0.106018
C	4.118911	1.236157	0.117412
C	0.550968	-1.599960	0.938738
C	-2.576314	0.247359	-1.231050
C	3.794788	-0.935050	-1.178819
C	-0.279440	-0.477635	-1.187415
C	-1.346969	0.116544	-1.846197
C	3.926074	1.966026	1.292798
C	5.026181	1.706815	-0.829467
C	4.628085	3.135759	1.511671
C	5.728010	2.881266	-0.603819
C	5.534042	3.597727	0.565092
C	4.763705	-2.789588	0.224461
H	-6.860989	2.466674	2.152874
H	-8.482778	2.243915	1.508045
H	-7.113141	2.338573	0.406002
H	-9.116314	-0.093451	0.478061
H	-7.750717	0.078514	-0.619816
H	-7.883301	-1.346561	0.420413
H	-8.878152	0.220401	2.937186
H	-7.288539	0.461514	3.659433
H	-7.712012	-1.101055	2.949665
H	-3.738369	-0.621000	1.747446
H	0.535423	-1.200102	1.955920
H	0.335672	-2.669293	0.994449
H	-3.410077	0.707171	-1.734319
H	0.678185	-0.585966	-1.676372
H	-1.217933	0.481729	-2.856589
H	3.226519	1.607487	2.035173
H	5.173356	1.173702	-1.758748
H	4.472118	3.690168	2.427508
H	6.425796	3.235968	-1.350366
H	6.085042	4.512076	0.740854
H	5.657249	-3.379946	0.045973
H	4.966881	-2.059118	1.003456
H	3.953811	-3.439825	0.547004

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	1.449889
O1	C15	1.331809
O2	N7	1.357890
O2	C20	1.411070
O3	C15	1.204178
N4	H40	1.008362
N4	C16	1.387812
N4	C15	1.367626
N5	C16	1.324150
N5	C17	1.325033
N6	N9	1.326756
N6	C22	1.335839
N6	C30	1.441173
N7	C18	1.274540
N8	N10	1.333578
N8	C22	1.308177
N9	N10	1.272076
C11	C12	1.524090
C11	C14	1.523694
C11	C13	1.524514
C12	H32	1.090791
C12	H31	1.090932
C12	H33	1.087397
C13	H34	1.090770
C13	H35	1.086989
C13	H36	1.091038
C14	H39	1.090629
C14	H37	1.089751
C14	H38	1.090579
C16	C21	1.396120
C17	C23	1.384899
C17	C20	1.505932
C18	C19	1.471219
C18	C22	1.474086
C19	C26	1.393283
C19	C25	1.396935
C20	H42	1.092213
C20	H41	1.093063
C21	C24	1.380872
C21	H43	1.076971
C23	C24	1.388042
C23	H44	1.080676
C24	H45	1.082082
C25	H46	1.081225
C25	C27	1.381666
C26	H47	1.081403
C26	C28	1.386656
C27	C29	1.389311
C27	H48	1.081875
C28	C29	1.384663
C28	H49	1.081689
C29	H50	1.081909
C30	H51	1.085726
C30	H53	1.087552
C30	H52	1.087060

Total SCF energy

	Value	Units
Total Energy	-1384.97255642	Eh
Nuclear Repulsion	2738.24067910	Eh
Electronic Energy	-4123.21323553	Eh
One Electron Energy	-7325.58102402	Eh
Two Electron Energy	3202.36778849	Eh
Potential Energy	-2764.26773799	Eh
Kinetic Energy	1379.29518157	Eh
Virial Ratio	2.00411614
Dispersion correction	-0.024879793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.75065	34.62275	-0.12790
y	6.31471	-6.23057	0.08414
z	15.02652	-12.69108	2.33545
μ [Debye]			5.94897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97255642	Eh
Final Single Point Energy	-1384.99743622
Nuclear Repulsion	2738.2406791	Eh
Dispersion correction	-0.024879793	Eh

Report data

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