picarbutrazox_Z_CONF129_water

Title:	picarbutrazox_Z_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400837
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_CONF129_water
O	-3.704966	0.787239	0.701898
O	2.032292	-2.092815	-0.922133
O	-3.875865	-0.750766	2.353028
N	-2.169951	-0.767213	0.833788
N	-0.320983	-2.028495	0.492459
N	1.325847	0.154560	-2.959381
N	2.436970	-1.042224	-0.170198
N	3.433399	-0.110554	-3.224276
N	1.564246	0.126414	-4.258685
N	2.820148	-0.036178	-4.403767
C	-4.896530	1.563415	1.042282
C	-4.904437	2.653525	-0.018818
C	-6.153228	0.715285	0.915637
C	-4.758176	2.189617	2.422493
C	-3.315069	-0.276470	1.388555
C	-1.383845	-1.829164	1.264781
C	0.543120	-2.981216	0.806117
C	2.653380	0.008462	-0.859029
C	3.033756	1.253178	-0.174936
C	1.722622	-3.202631	-0.104415
C	-1.649913	-2.612558	2.386836
C	2.488751	0.009927	-2.324371
C	0.382946	-3.800594	1.913393
C	-0.741643	-3.608553	2.698043
C	3.475717	2.356870	-0.902905
C	2.927318	1.358589	1.215319
C	3.808376	3.538532	-0.255500
C	3.258902	2.538651	1.855150
C	3.701055	3.634696	1.122691
C	-0.002856	0.323467	-2.411402
H	-5.760725	3.308451	0.137773
H	-4.984812	2.234244	-1.022768
H	-4.003095	3.266262	0.029837
H	-6.210499	0.242449	-0.065648
H	-6.227984	-0.055971	1.678858
H	-7.024826	1.362051	1.018772
H	-4.803942	1.462138	3.229856
H	-5.576483	2.894508	2.572183
H	-3.824784	2.747781	2.508689
H	-1.809109	-0.283697	0.022444
H	2.594226	-3.509762	0.479694
H	1.499625	-4.009186	-0.805552
H	-2.517506	-2.457097	3.004163
H	1.114557	-4.560919	2.151246
H	-0.912851	-4.229150	3.567613
H	3.569405	2.309809	-1.979556
H	2.570961	0.520222	1.797458
H	4.150349	4.384821	-0.835621
H	3.164258	2.607074	2.930630
H	3.955079	4.558032	1.626072
H	-0.113422	-0.318752	-1.543080
H	-0.166628	1.360020	-2.129717
H	-0.727032	0.029612	-3.163216

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	1.462236
O1	C15	1.324762
O2	C20	1.412887
O2	N7	1.353851
O3	C15	1.212294
N4	C15	1.363778
N4	C16	1.389769
N4	H40	1.011076
N5	C16	1.328868
N5	C17	1.323908
N6	C30	1.447157
N6	C22	1.332855
N6	N9	1.321294
N7	C18	1.274858
N8	N10	1.331468
N8	C22	1.310231
N9	N10	1.274667
C11	C13	1.521398
C11	C14	1.521924
C11	C12	1.521294
C12	H33	1.090977
C12	H31	1.089347
C12	H32	1.090950
C13	H36	1.090241
C13	H34	1.090768
C13	H35	1.087626
C14	H37	1.087729
C14	H39	1.090962
C14	H38	1.090369
C16	C21	1.394097
C17	C20	1.506426
C17	C23	1.386757
C18	C22	1.474562
C18	C19	1.470370
C19	C25	1.394060
C19	C26	1.398302
C20	H42	1.091720
C20	H41	1.093255
C21	C24	1.383405
C21	H43	1.076094
C23	H44	1.081630
C23	C24	1.384650
C24	H45	1.081945
C25	H46	1.081744
C25	C27	1.387847
C26	H47	1.081081
C26	C28	1.382707
C27	C29	1.385704
C27	H48	1.081523
C28	C29	1.390435
C28	H49	1.081802
C29	H50	1.081883
C30	H51	1.085658
C30	H53	1.084438
C30	H52	1.086559

Solvation input


CPCM Dielectric	-0.04941024Eh
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	-1384.99622284	Eh
Nuclear Repulsion	2878.69798509	Eh
Electronic Energy	-4263.69420793	Eh
One Electron Energy	-7606.45863292	Eh
Two Electron Energy	3342.76442499	Eh
Potential Energy	-2764.22369841	Eh
Kinetic Energy	1379.22747557	Eh
Virial Ratio	2.00418259
Dispersion correction	-0.026261875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54743	28.40213	-2.14530
y	14.26519	-13.40303	0.86215
z	14.14191	-11.90553	2.23638
μ [Debye]			8.17613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99622284	Eh
Final Single Point Energy	-1385.02248471
CPCM Dielectric	-0.04941024	Eh
Nuclear Repulsion	2878.69798509	Eh
Dispersion correction	-0.026261875	Eh

Report data

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