picarbutrazox_E_CONF294_water

Title:	picarbutrazox_E_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401194
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_CONF294_water
O	-2.947681	2.349508	-0.134827
O	2.972781	-0.312516	-0.278340
O	-2.899202	2.387995	-2.398584
N	-1.082169	1.816651	-1.136257
N	0.983618	1.006182	-1.530333
N	0.646564	-3.792141	0.090819
N	2.175863	-1.403138	-0.249680
N	0.101776	-3.119460	2.052325
N	-0.226542	-4.651996	0.589682
N	-0.541148	-4.240216	1.754999
C	-4.340864	2.751586	0.039307
C	-5.280959	1.723422	-0.572928
C	-4.499440	2.760326	1.552456
C	-4.574349	4.149172	-0.515115
C	-2.375388	2.205830	-1.320598
C	-0.131253	1.466324	-2.085098
C	1.976425	0.594088	-2.301569
C	1.698758	-1.655778	0.905743
C	1.899930	-0.843156	2.126489
C	3.214884	0.081184	-1.614170
C	-0.291417	1.572139	-3.465383
C	0.847482	-2.834217	1.007286
C	1.913814	0.639350	-3.686010
C	0.760753	1.149754	-4.259905
C	1.459005	0.477228	2.168399
C	2.527400	-1.399248	3.236675
C	1.644353	1.232074	3.316257
C	2.722712	-0.635781	4.378274
C	2.280302	0.679212	4.420043
C	1.198731	-3.990510	-1.233442
H	-6.300332	1.946112	-0.257494
H	-5.042873	0.717143	-0.225648
H	-5.268382	1.728705	-1.660553
H	-3.816585	3.469869	2.021939
H	-5.515591	3.053236	1.813292
H	-4.317693	1.772289	1.978216
H	-4.548186	4.186691	-1.601685
H	-3.840872	4.855002	-0.123527
H	-5.559982	4.492603	-0.200963
H	-0.777105	1.674122	-0.182284
H	3.659277	-0.735357	-2.189588
H	3.958700	0.876897	-1.542416
H	-1.191567	1.960504	-3.910858
H	2.737198	0.284205	-4.290908
H	0.670018	1.211519	-5.336270
H	0.960692	0.910667	1.310092
H	2.868888	-2.426281	3.208156
H	1.292783	2.254913	3.346925
H	3.216833	-1.070433	5.236930
H	2.428035	1.272393	5.312831
H	0.871058	-4.963988	-1.582809
H	0.843602	-3.223352	-1.914850
H	2.283322	-3.968412	-1.194527

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	1.460462
O1	C15	1.324468
O2	C20	1.413526
O2	N7	1.351057
O3	C15	1.212278
N4	C16	1.388261
N4	H40	1.011654
N4	C15	1.363032
N5	C17	1.322986
N5	C16	1.327566
N6	N9	1.323076
N6	C30	1.448415
N6	C22	1.340857
N7	C18	1.275327
N8	N10	1.325839
N8	C22	1.315123
N9	N10	1.275344
C11	C13	1.521461
C11	C14	1.521560
C11	C12	1.521753
C12	H31	1.090051
C12	H32	1.090819
C12	H33	1.087711
C13	H35	1.089217
C13	H34	1.090943
C13	H36	1.091110
C14	H37	1.087532
C14	H39	1.090004
C14	H38	1.090654
C16	C21	1.393570
C17	C23	1.386595
C17	C20	1.506442
C18	C22	1.457292
C18	C19	1.480218
C19	C26	1.391212
C19	C25	1.392690
C20	H42	1.091591
C20	H41	1.093312
C21	C24	1.384462
C21	H43	1.076822
C23	C24	1.385430
C23	H44	1.081661
C24	H45	1.081947
C25	H46	1.082994
C25	C27	1.386263
C26	C28	1.387183
C26	H47	1.082693
C27	C29	1.388680
C27	H48	1.082008
C28	H49	1.081836
C28	C29	1.388048
C29	H50	1.082016
C30	H52	1.085801
C30	H51	1.084936
C30	H53	1.085514

Solvation input


CPCM Dielectric	-0.05033098Eh
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	-1384.99527761	Eh
Nuclear Repulsion	2890.55440243	Eh
Electronic Energy	-4275.54968004	Eh
One Electron Energy	-7631.39249876	Eh
Two Electron Energy	3355.84281873	Eh
Potential Energy	-2764.23060055	Eh
Kinetic Energy	1379.23532295	Eh
Virial Ratio	2.00417619
Dispersion correction	-0.025941813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.84894	20.64484	1.79590
y	18.41134	-17.02985	1.38149
z	-1.90722	0.29724	-1.60997
μ [Debye]			7.06501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99527761	Eh
Final Single Point Energy	-1385.02121942
CPCM Dielectric	-0.05033098	Eh
Nuclear Repulsion	2890.55440243	Eh
Dispersion correction	-0.025941813	Eh

Report data

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