picarbutrazox_Z_CONF258_water

Title:	picarbutrazox_Z_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400810
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_CONF258_water
O	-5.391740	0.871207	0.224040
O	1.724557	-1.671911	-1.478456
O	-4.546691	-0.015810	2.127155
N	-3.536056	-0.278721	0.094822
N	-1.610666	-1.197046	-0.652186
N	4.681608	-1.539637	-1.601480
N	1.787773	-0.360561	-1.141661
N	4.600799	-1.356325	0.531156
N	5.617445	-2.323619	-1.096307
N	5.558620	-2.206051	0.172876
C	-6.557854	1.518880	0.820966
C	-7.227556	2.175438	-0.377302
C	-7.493366	0.488599	1.436549
C	-6.133682	2.584195	1.821825
C	-4.508637	0.182473	0.931725
C	-2.387601	-0.994228	0.407587
C	-0.473931	-1.862162	-0.505942
C	2.929135	-0.001068	-0.701582
C	3.106413	1.389381	-0.258839
C	0.373335	-2.032279	-1.736479
C	-2.051756	-1.451890	1.680365
C	4.049384	-0.947547	-0.586221
C	-0.051496	-2.366241	0.715653
C	-0.863182	-2.147856	1.815316
C	1.993779	2.182173	0.035965
C	4.382302	1.937716	-0.139495
C	2.159532	3.496341	0.433966
C	4.542725	3.256639	0.260773
C	3.434511	4.039007	0.547462
C	4.444557	-1.451301	-3.025874
H	-6.569383	2.903953	-0.852968
H	-8.125729	2.699718	-0.053052
H	-7.523773	1.436918	-1.123638
H	-8.425900	0.981503	1.712755
H	-7.736737	-0.298242	0.721295
H	-7.089454	0.028697	2.335910
H	-7.011605	3.160022	2.115902
H	-5.419479	3.278735	1.377231
H	-5.697402	2.170240	2.728194
H	-3.613847	-0.033959	-0.883119
H	0.418939	-3.078416	-2.041808
H	-0.032489	-1.448671	-2.565052
H	-2.680638	-1.278559	2.536535
H	0.879831	-2.908611	0.805599
H	-0.573804	-2.519828	2.789189
H	0.998006	1.766425	-0.037519
H	5.260742	1.347980	-0.368755
H	1.290682	4.098594	0.663925
H	5.538230	3.670568	0.347993
H	3.560971	5.066221	0.862563
H	5.396816	-1.503710	-3.543707
H	3.805079	-2.265896	-3.355259
H	3.973327	-0.500167	-3.253820

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	1.324781
O1	C11	1.461377
O2	N7	1.355384
O2	C20	1.422056
O3	C15	1.212360
N4	C15	1.363459
N4	H40	1.011103
N4	C16	1.388784
N5	C17	1.325116
N5	C16	1.329617
N6	N9	1.321219
N6	C22	1.334552
N6	C30	1.446684
N7	C18	1.274995
N8	N10	1.329594
N8	C22	1.311369
N9	N10	1.275973
C11	C12	1.521649
C11	C14	1.522017
C11	C13	1.521711
C12	H31	1.090956
C12	H32	1.089368
C12	H33	1.090951
C13	H34	1.090350
C13	H35	1.090842
C13	H36	1.087890
C14	H38	1.090933
C14	H37	1.090324
C14	H39	1.087752
C16	C21	1.393632
C17	C23	1.387387
C17	C20	1.503669
C18	C19	1.469965
C18	C22	1.471084
C19	C26	1.393846
C19	C25	1.397635
C20	H42	1.091707
C20	H41	1.090737
C21	C24	1.383940
C21	H43	1.076366
C23	C24	1.384119
C23	H44	1.081492
C24	H45	1.081911
C25	H46	1.081578
C25	C27	1.383082
C26	C28	1.387627
C26	H47	1.082592
C27	C29	1.390302
C27	H48	1.081892
C28	C29	1.386517
C28	H49	1.081654
C29	H50	1.081873
C30	H53	1.085667
C30	H51	1.085217
C30	H52	1.086734

Solvation input


CPCM Dielectric	-0.04846228Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99821512	Eh
Nuclear Repulsion	2782.36473469	Eh
Electronic Energy	-4167.36294981	Eh
One Electron Energy	-7414.64133343	Eh
Two Electron Energy	3247.27838362	Eh
Potential Energy	-2764.22812380	Eh
Kinetic Energy	1379.22990868	Eh
Virial Ratio	2.00418227
Dispersion correction	-0.025200601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.56504	34.82974	-1.73530
y	15.98148	-14.40995	1.57153
z	0.53041	-3.14084	-2.61043
μ [Debye]			8.91273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99821512	Eh
Final Single Point Energy	-1385.02341572
CPCM Dielectric	-0.04846228	Eh
Nuclear Repulsion	2782.36473469	Eh
Dispersion correction	-0.025200601	Eh

Report data

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