picarbutrazox_Z_CONF192_water

Title:	picarbutrazox_Z_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400834
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_CONF192_water
O	-5.778425	0.713218	0.309298
O	1.630896	-1.325261	-1.544284
O	-4.828270	-0.132221	2.181552
N	-3.784063	-0.166593	0.148514
N	-1.773560	-0.838087	-0.636114
N	4.652730	-1.633551	-1.676737
N	1.917740	-0.064345	-1.135756
N	4.343140	-1.779296	0.437363
N	5.363858	-2.657891	-1.238263
N	5.173876	-2.732437	0.020286
C	-7.036856	1.149333	0.909025
C	-7.778556	1.758424	-0.271721
C	-7.817919	-0.037953	1.452681
C	-6.791826	2.213468	1.969119
C	-4.813342	0.120289	0.995640
C	-2.557697	-0.752773	0.433218
C	-0.566198	-1.373411	-0.518250
C	3.109696	0.061220	-0.699974
C	3.580497	1.383121	-0.261799
C	0.239988	-1.452912	-1.785644
C	-2.158426	-1.201918	1.691153
C	4.017859	-1.097502	-0.633758
C	-0.074586	-1.855656	0.685709
C	-0.896239	-1.758064	1.796740
C	4.834499	1.528767	0.330080
C	2.779738	2.516192	-0.438432
C	5.274375	2.777300	0.747273
C	3.225315	3.758115	-0.025698
C	4.474105	3.894686	0.571543
C	4.577454	-1.293924	-3.081128
H	-7.949588	1.023008	-1.059150
H	-7.229522	2.599713	-0.697237
H	-8.749569	2.126854	0.057236
H	-7.368284	-0.474620	2.342080
H	-8.819997	0.295136	1.724533
H	-7.924895	-0.817619	0.697071
H	-7.749996	2.640550	2.266649
H	-6.178796	3.025724	1.575904
H	-6.316751	1.821931	2.865941
H	-3.897720	0.099398	-0.820290
H	0.125015	-2.434846	-2.248551
H	-0.100892	-0.701032	-2.500547
H	-2.792750	-1.125844	2.557334
H	0.911890	-2.291444	0.761144
H	-0.554547	-2.117804	2.758235
H	5.480977	0.674224	0.478061
H	1.808968	2.427675	-0.906408
H	6.248379	2.871501	1.208345
H	2.596786	4.626187	-0.173472
H	4.819689	4.868360	0.892533
H	3.824014	-1.901669	-3.575294
H	4.323375	-0.243282	-3.182528
H	5.545980	-1.467559	-3.538760

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	1.324392
O1	C11	1.460656
O2	N7	1.356128
O2	C20	1.417454
O3	C15	1.212589
N4	H40	1.011064
N4	C16	1.388754
N4	C15	1.363576
N5	C17	1.325966
N5	C16	1.328766
N6	N9	1.321830
N6	C22	1.333497
N6	C30	1.446833
N7	C18	1.275316
N8	N10	1.331373
N8	C22	1.310706
N9	N10	1.274989
C11	C12	1.521602
C11	C14	1.521914
C11	C13	1.521601
C12	H32	1.090995
C12	H33	1.089413
C12	H31	1.090932
C13	H34	1.088063
C13	H36	1.090995
C13	H35	1.090418
C14	H38	1.090955
C14	H39	1.087790
C14	H37	1.090419
C16	C21	1.394112
C17	C23	1.386997
C17	C20	1.504175
C18	C19	1.470059
C18	C22	1.473696
C19	C25	1.394294
C19	C26	1.398665
C20	H41	1.091648
C20	H42	1.092066
C21	C24	1.383316
C21	H43	1.076301
C23	H44	1.081081
C23	C24	1.385290
C24	H45	1.081961
C25	C27	1.387939
C25	H46	1.081700
C26	H47	1.081310
C26	C28	1.382484
C27	H48	1.081732
C27	C29	1.385592
C28	H49	1.081866
C28	C29	1.390980
C29	H50	1.081898
C30	H52	1.085673
C30	H53	1.085181
C30	H51	1.086842

Solvation input


CPCM Dielectric	-0.04686508Eh
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	-1384.99843812	Eh
Nuclear Repulsion	2750.04224522	Eh
Electronic Energy	-4135.04068334	Eh
One Electron Energy	-7349.99416136	Eh
Two Electron Energy	3214.95347801	Eh
Potential Energy	-2764.21560191	Eh
Kinetic Energy	1379.21716378	Eh
Virial Ratio	2.00419171
Dispersion correction	-0.024822981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.79187	35.60502	-1.18685
y	15.04869	-12.88580	2.16289
z	1.06991	-3.63061	-2.56070
μ [Debye]			9.03819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99843812	Eh
Final Single Point Energy	-1385.0232611
CPCM Dielectric	-0.04686508	Eh
Nuclear Repulsion	2750.04224522	Eh
Dispersion correction	-0.024822981	Eh

Report data

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