picarbutrazox_Z_CONF112_water

Title:	picarbutrazox_Z_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400842
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_CONF112_water
O	-5.723552	-0.976257	0.237775
O	1.727749	-1.211594	-1.041417
O	-4.828375	0.034741	2.053179
N	-3.550329	-1.001007	0.465841
N	-1.357262	-1.470602	0.193537
N	2.036244	1.585220	-2.074636
N	2.802152	-0.905480	-0.282465
N	3.679143	0.717194	-3.140427
N	1.983486	2.025882	-3.319404
N	2.967141	1.505043	-3.942312
C	-7.129821	-0.737513	0.555723
C	-7.511972	-1.403719	1.869817
C	-7.437760	0.752483	0.554408
C	-7.852606	-1.419612	-0.597199
C	-4.726764	-0.589229	1.018657
C	-2.260878	-0.878033	0.966380
C	-0.080024	-1.462945	0.554815
C	3.491902	0.063347	-0.744344
C	4.707131	0.478437	-0.027311
C	0.877506	-2.147109	-0.381396
C	-1.918917	-0.216469	2.145059
C	3.086728	0.768200	-1.972097
C	0.359171	-0.854954	1.722234
C	-0.585258	-0.218327	2.511718
C	5.120129	-0.209680	1.119221
C	5.456268	1.570618	-0.464563
C	6.253710	0.187048	1.803957
C	6.597578	1.960911	0.223842
C	7.000417	1.273131	1.357925
C	1.028357	1.933037	-1.096122
H	-7.187466	-2.445435	1.892270
H	-8.598728	-1.397706	1.962696
H	-7.108433	-0.893778	2.742038
H	-6.999028	1.278232	1.400533
H	-7.092717	1.224253	-0.367047
H	-8.518471	0.889490	0.609086
H	-8.929012	-1.305491	-0.474074
H	-7.632238	-2.487714	-0.629600
H	-7.578400	-0.980460	-1.557492
H	-3.605615	-1.518200	-0.401304
H	1.482838	-2.889939	0.142075
H	0.324697	-2.646232	-1.175098
H	-2.651213	0.276545	2.761217
H	1.400212	-0.881774	2.011465
H	-0.286206	0.276303	3.426327
H	4.553649	-1.058038	1.478546
H	5.162709	2.130691	-1.342991
H	6.557829	-0.354798	2.690133
H	7.169387	2.807762	-0.132329
H	7.889262	1.578885	1.893859
H	0.144830	1.314039	-1.229400
H	1.430509	1.788187	-0.098071
H	0.762359	2.978296	-1.219152

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	1.324067
O1	C11	1.461397
O2	N7	1.350576
O2	C20	1.426089
O3	C15	1.212394
N4	C16	1.388649
N4	H40	1.011180
N4	C15	1.363512
N5	C16	1.328513
N5	C17	1.327372
N6	C22	1.334748
N6	N9	1.321519
N6	C30	1.447171
N7	C18	1.275819
N8	C22	1.310936
N8	N10	1.330666
N9	N10	1.275486
C11	C13	1.521485
C11	C12	1.522075
C11	C14	1.522139
C12	H33	1.087958
C12	H32	1.090734
C12	H31	1.091321
C13	H34	1.088497
C13	H35	1.091192
C13	H36	1.090732
C14	H39	1.090966
C14	H37	1.089419
C14	H38	1.091079
C16	C21	1.394234
C17	C23	1.387592
C17	C20	1.503807
C18	C22	1.472536
C18	C19	1.470788
C19	C25	1.399503
C19	C26	1.394724
C20	H42	1.088432
C20	H41	1.091900
C21	C24	1.383144
C21	H43	1.076555
C23	H44	1.080805
C23	C24	1.385830
C24	H45	1.081943
C25	C27	1.382484
C25	H46	1.081538
C26	C28	1.388819
C26	H47	1.082356
C27	H48	1.082309
C27	C29	1.391435
C28	C29	1.386169
C28	H49	1.082118
C29	H50	1.082015
C30	H53	1.085568
C30	H52	1.085732
C30	H51	1.086987

Solvation input


CPCM Dielectric	-0.04647005Eh
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	-1384.99636472	Eh
Nuclear Repulsion	2767.13413355	Eh
Electronic Energy	-4152.13049827	Eh
One Electron Energy	-7383.10933094	Eh
Two Electron Energy	3230.97883267	Eh
Potential Energy	-2764.20216724	Eh
Kinetic Energy	1379.20580252	Eh
Virial Ratio	2.00419848
Dispersion correction	-0.025981043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.58434	35.06499	-1.51935
y	-1.33518	1.15578	-0.17940
z	13.52150	-10.67492	2.84658
μ [Debye]			8.21422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99636472	Eh
Final Single Point Energy	-1385.02234576
CPCM Dielectric	-0.04647005	Eh
Nuclear Repulsion	2767.13413355	Eh
Dispersion correction	-0.025981043	Eh

Report data

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