picarbutrazox_Z_CONF272_water

Title:	picarbutrazox_Z_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400802
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_CONF272_water
O	-4.979230	0.707941	1.803206
O	2.099243	-1.933254	0.423806
O	-4.933784	0.187436	-0.398962
N	-3.265699	-0.415186	1.039615
N	-1.267902	-1.453638	0.858042
N	4.270279	-1.602534	-1.597679
N	2.019794	-0.583612	0.389602
N	5.392430	-0.857690	0.067484
N	5.474483	-2.144898	-1.650562
N	6.133537	-1.691061	-0.657912
C	-6.268031	1.395363	1.810989
C	-6.218092	2.643750	0.943025
C	-7.389784	0.453038	1.400159
C	-6.431573	1.786978	3.272446
C	-4.452412	0.170466	0.713696
C	-2.362644	-1.067754	0.210934
C	-0.309767	-2.087610	0.196679
C	3.056082	-0.020629	-0.094821
C	3.057937	1.445316	-0.231651
C	0.908814	-2.475926	0.986383
C	-2.549672	-1.303398	-1.150148
C	4.223512	-0.808883	-0.525201
C	-0.398894	-2.373449	-1.157736
C	-1.542093	-1.968716	-1.826210
C	4.234046	2.145210	-0.496685
C	1.861596	2.159111	-0.105173
C	4.217424	3.528130	-0.616784
C	1.850280	3.536082	-0.230768
C	3.028991	4.228391	-0.484599
C	3.241278	-1.942548	-2.557001
H	-5.372883	3.278004	1.214177
H	-7.128251	3.221684	1.106853
H	-6.159835	2.421658	-0.120452
H	-7.365324	0.194304	0.343857
H	-7.364916	-0.467000	1.986111
H	-8.346294	0.939457	1.594397
H	-7.372654	2.319618	3.404884
H	-5.626581	2.445235	3.602492
H	-6.450460	0.910808	3.922174
H	-2.965371	-0.346262	2.002621
H	0.801081	-2.164230	2.027016
H	1.064004	-3.554923	0.963831
H	-3.437870	-0.988794	-1.670762
H	0.394376	-2.900102	-1.671070
H	-1.657698	-2.172246	-2.882546
H	5.176461	1.625826	-0.602492
H	0.934070	1.635367	0.081301
H	5.140676	4.055300	-0.816835
H	0.915379	4.072286	-0.135801
H	3.016856	5.305747	-0.583101
H	2.802944	-2.906234	-2.311874
H	2.473007	-1.175804	-2.547244
H	3.682585	-1.984135	-3.547822

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	1.460691
O1	C15	1.324178
O2	N7	1.352411
O2	C20	1.424116
O3	C15	1.212442
N4	H40	1.011102
N4	C15	1.362901
N4	C16	1.388548
N5	C17	1.325649
N5	C16	1.328953
N6	N9	1.321765
N6	C30	1.447326
N6	C22	1.335020
N7	C18	1.274954
N8	N10	1.330393
N8	C22	1.311498
N9	N10	1.275019
C11	C14	1.521829
C11	C12	1.521291
C11	C13	1.521541
C12	H31	1.090954
C12	H33	1.087981
C12	H32	1.090521
C13	H34	1.087803
C13	H36	1.090524
C13	H35	1.091067
C14	H38	1.090983
C14	H37	1.089440
C14	H39	1.090952
C16	C21	1.393934
C17	C23	1.387115
C17	C20	1.503117
C18	C19	1.472318
C18	C22	1.472910
C19	C26	1.398832
C19	C25	1.394033
C20	H41	1.091640
C20	H42	1.090333
C21	H43	1.076527
C21	C24	1.383808
C23	H44	1.081736
C23	C24	1.384764
C24	H45	1.081959
C25	H46	1.081250
C25	C27	1.388225
C26	C28	1.382733
C26	H47	1.081381
C27	C29	1.385717
C27	H48	1.081815
C28	H49	1.081930
C28	C29	1.390353
C29	H50	1.081918
C30	H53	1.085453
C30	H52	1.085464
C30	H51	1.086699

Solvation input


CPCM Dielectric	-0.04914322Eh
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	-1384.99696679	Eh
Nuclear Repulsion	2792.53719705	Eh
Electronic Energy	-4177.53416384	Eh
One Electron Energy	-7434.28204684	Eh
Two Electron Energy	3256.74788300	Eh
Potential Energy	-2764.22526394	Eh
Kinetic Energy	1379.22829715	Eh
Virial Ratio	2.00418253
Dispersion correction	-0.025702613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.97300	36.88427	-3.08873
y	13.47802	-12.86720	0.61082
z	4.32685	-5.17617	-0.84932
μ [Debye]			8.28904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99696679	Eh
Final Single Point Energy	-1385.02266941
CPCM Dielectric	-0.04914322	Eh
Nuclear Repulsion	2792.53719705	Eh
Dispersion correction	-0.025702613	Eh

Report data

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