picarbutrazox_Z_CONF125_gas

Title:	picarbutrazox_Z_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401079
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_CONF125_gas
O	-5.223904	-0.307956	0.383841
O	1.691289	-1.536659	-1.091441
O	-4.311176	-0.076315	2.443055
N	-3.123112	-0.855137	0.652274
N	-1.046174	-1.677136	0.319322
N	1.468010	1.016022	-2.474630
N	2.634129	-0.935183	-0.330411
N	3.430988	0.717886	-3.274161
N	1.449203	1.399528	-3.742895
N	2.620933	1.217169	-4.205682
C	-6.566867	0.118057	0.735928
C	-7.317358	0.000272	-0.584679
C	-7.181175	-0.820267	1.768062
C	-6.572138	1.565692	1.211839
C	-4.244417	-0.377727	1.279418
C	-1.890037	-1.167199	1.204803
C	0.166756	-2.047397	0.711448
C	3.147893	0.094773	-0.877337
C	4.187690	0.822728	-0.126967
C	1.072850	-2.584665	-0.360683
C	-1.551330	-0.982292	2.548514
C	2.704737	0.587057	-2.193129
C	0.597975	-1.916639	2.020785
C	-0.286084	-1.370575	2.940881
C	5.146543	1.592147	-0.781987
C	4.221450	0.736060	1.266346
C	6.124146	2.254723	-0.054911
C	5.194884	1.404295	1.985493
C	6.151552	2.165933	1.327245
C	0.284082	1.085361	-1.653159
H	-6.883745	0.646972	-1.348207
H	-8.357493	0.295227	-0.449082
H	-7.306338	-1.024348	-0.957791
H	-6.709070	-0.733563	2.743448
H	-8.238345	-0.579761	1.886794
H	-7.117248	-1.858679	1.439596
H	-7.602781	1.908354	1.307441
H	-6.077097	2.216150	0.489635
H	-6.089525	1.687538	2.178096
H	-3.196582	-1.088609	-0.326304
H	1.834908	-3.245065	0.060547
H	0.492308	-3.137721	-1.097953
H	-2.250689	-0.561122	3.250876
H	1.593754	-2.225851	2.305624
H	0.009969	-1.246951	3.974303
H	5.145754	1.657313	-1.861483
H	3.472338	0.151154	1.782605
H	6.868045	2.841748	-0.576564
H	5.204248	1.336087	3.065305
H	6.911564	2.689673	1.891768
H	-0.307070	0.177681	-1.746248
H	0.569295	1.212592	-0.612111
H	-0.301983	1.942868	-1.969773

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	1.329030
O1	C11	1.452240
O2	N7	1.352733
O2	C20	1.419433
O3	C15	1.203892
N4	C15	1.370604
N4	C16	1.386775
N4	H40	1.008723
N5	C17	1.327424
N5	C16	1.325223
N6	C30	1.442674
N6	N9	1.325114
N6	C22	1.338935
N7	C18	1.274320
N8	C22	1.308888
N8	N10	1.331617
N9	N10	1.272941
C11	C14	1.523866
C11	C12	1.523520
C11	C13	1.524181
C12	H32	1.089617
C12	H31	1.090512
C12	H33	1.090495
C13	H35	1.090664
C13	H34	1.087096
C13	H36	1.090998
C14	H38	1.090752
C14	H37	1.090313
C14	H39	1.086929
C16	C21	1.398024
C17	C23	1.384706
C17	C20	1.503040
C18	C22	1.473105
C18	C19	1.474500
C19	C26	1.396414
C19	C25	1.393002
C20	H42	1.089251
C20	H41	1.092838
C21	C24	1.380421
C21	H43	1.076940
C23	H44	1.080889
C23	C24	1.387920
C24	H45	1.082077
C25	H46	1.081461
C25	C27	1.386850
C26	H47	1.081576
C26	C28	1.382492
C27	H48	1.081714
C27	C29	1.385276
C28	H49	1.082005
C28	C29	1.388739
C29	H50	1.081946
C30	H52	1.086883
C30	H53	1.085834
C30	H51	1.087202

Total SCF energy

	Value	Units
Total Energy	-1384.97176327	Eh
Nuclear Repulsion	2809.96958763	Eh
Electronic Energy	-4194.94135090	Eh
One Electron Energy	-7468.49765735	Eh
Two Electron Energy	3273.55630645	Eh
Potential Energy	-2764.27239200	Eh
Kinetic Energy	1379.30062872	Eh
Virial Ratio	2.00411160
Dispersion correction	-0.026201285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.02102	33.43188	-1.58914
y	2.91973	-3.21782	-0.29809
z	13.95460	-11.93071	2.02388
μ [Debye]			6.58435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97176327	Eh
Final Single Point Energy	-1384.99796456
Nuclear Repulsion	2809.96958763	Eh
Dispersion correction	-0.026201285	Eh

Report data

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