picarbutrazox_E_CONF252_water

Title:	picarbutrazox_E_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401204
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_CONF252_water
O	-2.942964	1.669588	-0.700517
O	2.951560	-0.838039	-0.927355
O	-2.030347	3.682189	-0.195766
N	-0.769487	1.844891	-0.698876
N	1.414703	1.305641	-0.717482
N	1.922011	-2.401110	2.846291
N	2.695360	-1.324985	0.310527
N	0.442871	-3.589676	1.846446
N	1.353851	-3.187995	3.745475
N	0.476549	-3.887609	3.137747
C	-4.347545	2.032614	-0.537028
C	-5.066486	0.719464	-0.810488
C	-4.629987	2.488268	0.887177
C	-4.755846	3.074842	-1.567052
C	-1.939722	2.511829	-0.499401
C	0.535849	2.277357	-0.503714
C	2.705056	1.536547	-0.549495
C	1.645337	-2.047268	0.368979
C	0.693245	-2.291647	-0.736838
C	3.641462	0.392188	-0.843726
C	0.920240	3.561404	-0.125048
C	1.349939	-2.655461	1.660507
C	3.195098	2.773352	-0.155956
C	2.276141	3.790481	0.046537
C	-0.607135	-1.806909	-0.612857
C	1.078254	-2.947371	-1.901001
C	-1.509120	-1.956558	-1.655167
C	0.166615	-3.113120	-2.934538
C	-1.122966	-2.612518	-2.817515
C	2.963082	-1.470601	3.235488
H	-6.142141	0.862967	-0.712973
H	-4.767483	-0.053987	-0.101327
H	-4.868532	0.357867	-1.820811
H	-4.207291	3.464081	1.116098
H	-5.709319	2.560438	1.024673
H	-4.254202	1.765423	1.612943
H	-4.504788	2.748306	-2.577479
H	-4.298520	4.046789	-1.391499
H	-5.837252	3.210289	-1.524790
H	-0.836296	0.868110	-0.954758
H	4.104664	0.536122	-1.822035
H	4.443132	0.344539	-0.101455
H	0.208647	4.353399	0.036827
H	4.255687	2.933623	-0.015090
H	2.611928	4.774015	0.347970
H	-0.911564	-1.297652	0.293688
H	2.082883	-3.337377	-2.000802
H	-2.512286	-1.561545	-1.556654
H	0.468956	-3.628942	-3.836345
H	-1.826432	-2.733815	-3.630668
H	3.057491	-1.518024	4.315594
H	3.909074	-1.743336	2.776905
H	2.693313	-0.460224	2.941592

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	1.325259
O1	C11	1.459919
O2	C20	1.412946
O2	N7	1.354661
O3	C15	1.212497
N4	C15	1.361634
N4	H40	1.011949
N4	C16	1.388891
N5	C17	1.321570
N5	C16	1.327521
N6	C22	1.340912
N6	C30	1.449534
N6	N9	1.323074
N7	C18	1.275797
N8	C22	1.315334
N8	N10	1.325653
N9	N10	1.276108
C11	C14	1.521150
C11	C13	1.521760
C11	C12	1.521847
C12	H31	1.089558
C12	H32	1.091118
C12	H33	1.091188
C13	H36	1.091080
C13	H34	1.087790
C13	H35	1.090445
C14	H39	1.090675
C14	H37	1.091155
C14	H38	1.088415
C16	C21	1.392810
C17	C23	1.387336
C17	C20	1.507642
C18	C22	1.457808
C18	C19	1.479538
C19	C26	1.390497
C19	C25	1.393316
C20	H41	1.091953
C20	H42	1.093577
C21	C24	1.385780
C21	H43	1.076951
C23	H44	1.081841
C23	C24	1.385654
C24	H45	1.082106
C25	H46	1.083441
C25	C27	1.386500
C26	H47	1.082287
C26	C28	1.388077
C27	C29	1.389407
C27	H48	1.082627
C28	C29	1.388278
C28	H49	1.082007
C29	H50	1.082033
C30	H51	1.085261
C30	H52	1.086086
C30	H53	1.086284

Solvation input


CPCM Dielectric	-0.05034767Eh
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	-1384.99405340	Eh
Nuclear Repulsion	2944.01546700	Eh
Electronic Energy	-4329.00952040	Eh
One Electron Energy	-7738.14332837	Eh
Two Electron Energy	3409.13380796	Eh
Potential Energy	-2764.20147549	Eh
Kinetic Energy	1379.20742208	Eh
Virial Ratio	2.00419562
Dispersion correction	-0.028177416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.28707	23.64965	1.36258
y	16.40126	-14.38245	2.01882
z	-6.50514	5.36422	-1.14092
μ [Debye]			6.83642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9940534	Eh
Final Single Point Energy	-1385.02223082
CPCM Dielectric	-0.05034767	Eh
Nuclear Repulsion	2944.015467	Eh
Dispersion correction	-0.028177416	Eh

Report data

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