picarbutrazox_Z_CONF197_water

Title:	picarbutrazox_Z_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400830
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_CONF197_water
O	-5.888590	0.608199	0.428905
O	1.598309	-0.998999	-1.714085
O	-4.851748	-0.336104	2.204780
N	-3.847493	-0.130852	0.163169
N	-1.814941	-0.611639	-0.699851
N	4.525106	-1.462603	-2.083152
N	1.976298	0.156164	-1.113485
N	4.462226	-1.857617	0.020646
N	5.233289	-2.555457	-1.859877
N	5.188399	-2.779914	-0.605157
C	-7.141264	0.949755	1.098804
C	-7.851280	-0.299801	1.599079
C	-6.899175	1.961578	2.209617
C	-7.954345	1.592531	-0.015500
C	-4.875449	0.019507	1.046038
C	-2.587417	-0.673524	0.378694
C	-0.580300	-1.092354	-0.648306
C	3.188119	0.143261	-0.716870
C	3.726296	1.324913	-0.029586
C	0.198931	-0.997503	-1.931202
C	-2.147005	-1.221206	1.583168
C	4.044724	-1.038108	-0.913246
C	-0.048642	-1.668984	0.495050
C	-0.858236	-1.721406	1.618797
C	5.101918	1.479182	0.134918
C	2.868115	2.317028	0.453934
C	5.611631	2.606313	0.763606
C	3.381635	3.439307	1.077283
C	4.755274	3.589582	1.233784
C	4.325144	-0.934120	-3.415395
H	-7.355130	-0.763515	2.448690
H	-7.948554	-1.040832	0.804551
H	-8.857489	-0.027755	1.918733
H	-6.354335	2.830174	1.837447
H	-7.861736	2.312910	2.581822
H	-6.354919	1.547006	3.055327
H	-7.456858	2.478261	-0.413313
H	-8.924603	1.901394	0.371893
H	-8.128965	0.895315	-0.836119
H	-3.989272	0.219812	-0.774502
H	0.008398	-1.873409	-2.554205
H	-0.105911	-0.113504	-2.495786
H	-2.770016	-1.261855	2.459980
H	0.956951	-2.064389	0.520075
H	-0.483888	-2.156641	2.535947
H	5.791019	0.729655	-0.232075
H	1.797148	2.207887	0.349570
H	6.681732	2.712748	0.881847
H	2.706647	4.199303	1.448015
H	5.152729	4.468724	1.723071
H	3.467722	-1.408695	-3.885779
H	4.163888	0.138199	-3.355838
H	5.216353	-1.123975	-4.004818

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	1.324336
O1	C11	1.461033
O2	C20	1.416122
O2	N7	1.355728
O3	C15	1.212313
N4	C16	1.388789
N4	C15	1.363363
N4	H40	1.011085
N5	C17	1.325927
N5	C16	1.328084
N6	C30	1.447118
N6	N9	1.321251
N6	C22	1.334033
N7	C18	1.275139
N8	N10	1.330259
N8	C22	1.310747
N9	N10	1.275429
C11	C13	1.521939
C11	C14	1.521820
C11	C12	1.521771
C12	H33	1.090250
C12	H31	1.087674
C12	H32	1.090809
C13	H34	1.090789
C13	H36	1.087801
C13	H35	1.090181
C14	H37	1.090993
C14	H38	1.089436
C14	H39	1.090879
C16	C21	1.394516
C17	C23	1.386516
C17	C20	1.504001
C18	C19	1.469114
C18	C22	1.472402
C19	C25	1.393986
C19	C26	1.398055
C20	H41	1.091626
C20	H42	1.092309
C21	H43	1.076380
C21	C24	1.382894
C23	H44	1.080828
C23	C24	1.386001
C24	H45	1.082003
C25	C27	1.387617
C25	H46	1.082282
C26	H47	1.081561
C26	C28	1.382670
C27	C29	1.386085
C27	H48	1.081862
C28	C29	1.390669
C28	H49	1.081963
C29	H50	1.081787
C30	H53	1.085227
C30	H51	1.087040
C30	H52	1.086010

Solvation input


CPCM Dielectric	-0.04755176Eh
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	-1384.99924350	Eh
Nuclear Repulsion	2746.40913889	Eh
Electronic Energy	-4131.40838239	Eh
One Electron Energy	-7342.54429994	Eh
Two Electron Energy	3211.13591755	Eh
Potential Energy	-2764.22397380	Eh
Kinetic Energy	1379.22473030	Eh
Virial Ratio	2.00418678
Dispersion correction	-0.024988520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.55276	36.19067	-1.36209
y	14.29198	-11.81870	2.47328
z	3.83174	-5.97385	-2.14211
μ [Debye]			9.00852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9992435	Eh
Final Single Point Energy	-1385.02423202
CPCM Dielectric	-0.04755176	Eh
Nuclear Repulsion	2746.40913889	Eh
Dispersion correction	-0.024988520	Eh

Report data

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