picarbutrazox_Z_CONF104_water

Title:	picarbutrazox_Z_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400847
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_CONF104_water
O	-5.474408	-0.743916	0.211142
O	1.774055	-1.368494	-1.190608
O	-4.501704	-0.151159	2.165744
N	-3.326918	-1.095500	0.448992
N	-1.174417	-1.701584	0.103321
N	1.795970	1.454165	-2.177437
N	2.775124	-0.956368	-0.382080
N	3.597785	0.837049	-3.157472
N	1.758835	1.918315	-3.414378
N	2.837966	1.549902	-3.985177
C	-6.828342	-0.294370	0.529435
C	-7.388492	-1.054560	1.722964
C	-6.861277	1.212696	0.737489
C	-7.607866	-0.659826	-0.725162
C	-4.455153	-0.616834	1.047196
C	-2.043386	-1.196236	0.971192
C	0.089851	-1.878823	0.472802
C	3.361863	0.100164	-0.789837
C	4.469793	0.649289	0.009593
C	1.026952	-2.417664	-0.570939
C	-1.678170	-0.824422	2.265621
C	2.937040	0.778104	-2.026239
C	0.545957	-1.563373	1.743516
C	-0.362299	-1.020948	2.639232
C	4.739311	0.136485	1.283135
C	5.259200	1.691004	-0.475986
C	5.776447	0.649031	2.040138
C	6.303042	2.198072	0.286308
C	6.565998	1.681076	1.544680
C	0.690757	1.641927	-1.261754
H	-8.453937	-0.837701	1.808192
H	-6.923587	-0.775312	2.665973
H	-7.283091	-2.132043	1.587433
H	-7.900492	1.535273	0.811637
H	-6.356868	1.529286	1.648047
H	-6.414300	1.736157	-0.109195
H	-8.648600	-0.359180	-0.609032
H	-7.590071	-1.735266	-0.908026
H	-7.210484	-0.152144	-1.605247
H	-3.415286	-1.439228	-0.497800
H	1.710318	-3.155688	-0.146808
H	0.467218	-2.882525	-1.380366
H	-2.383904	-0.408468	2.963662
H	1.574223	-1.738578	2.026573
H	-0.049243	-0.753599	3.639694
H	4.130536	-0.659740	1.689084
H	5.078333	2.114292	-1.454386
H	5.967453	0.244375	3.025193
H	6.908323	3.002447	-0.109825
H	7.377052	2.079623	2.139745
H	0.317786	2.656239	-1.360613
H	-0.105226	0.938003	-1.487278
H	1.034973	1.493088	-0.242905

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	1.461691
O1	C15	1.324393
O2	N7	1.351186
O2	C20	1.429304
O3	C15	1.212506
N4	C16	1.389351
N4	H40	1.011125
N4	C15	1.363775
N5	C16	1.328038
N5	C17	1.329023
N6	C22	1.334901
N6	C30	1.447489
N6	N9	1.321680
N7	C18	1.275456
N8	C22	1.311391
N8	N10	1.330631
N9	N10	1.275172
C11	C13	1.521716
C11	C14	1.521588
C11	C12	1.521896
C12	H33	1.091076
C12	H31	1.090626
C12	H32	1.087834
C13	H34	1.090652
C13	H35	1.088014
C13	H36	1.091180
C14	H37	1.089496
C14	H39	1.090964
C14	H38	1.091021
C16	C21	1.395412
C17	C23	1.386454
C17	C20	1.502632
C18	C22	1.472673
C18	C19	1.472459
C19	C25	1.399113
C19	C26	1.394317
C20	H42	1.088380
C20	H41	1.091584
C21	C24	1.381928
C21	H43	1.076262
C23	H44	1.080809
C23	C24	1.386168
C24	H45	1.081852
C25	C27	1.382537
C25	H46	1.081377
C26	C28	1.388458
C26	H47	1.081273
C27	H48	1.081926
C27	C29	1.390678
C28	C29	1.385616
C28	H49	1.081807
C29	H50	1.082012
C30	H51	1.085223
C30	H53	1.085675
C30	H52	1.086259

Solvation input


CPCM Dielectric	-0.04584062Eh
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	-1384.99618925	Eh
Nuclear Repulsion	2788.78996703	Eh
Electronic Energy	-4173.78615628	Eh
One Electron Energy	-7426.46720650	Eh
Two Electron Energy	3252.68105022	Eh
Potential Energy	-2764.20574657	Eh
Kinetic Energy	1379.20955732	Eh
Virial Ratio	2.00419561
Dispersion correction	-0.026047424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.91691	34.17921	-1.73770
y	1.17330	-1.44051	-0.26721
z	13.45407	-10.70172	2.75235
μ [Debye]			8.30138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99618925	Eh
Final Single Point Energy	-1385.02223668
CPCM Dielectric	-0.04584062	Eh
Nuclear Repulsion	2788.78996703	Eh
Dispersion correction	-0.026047424	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License