picarbutrazox_Z_CONF284_water

Title:	picarbutrazox_Z_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400797
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_CONF284_water
O	-5.082852	0.963039	0.054707
O	1.827191	-1.758958	-1.520814
O	-4.556488	-0.315597	1.847503
N	-3.333902	-0.342157	-0.082475
N	-1.453406	-1.369264	-0.799675
N	4.369571	-1.642691	0.078376
N	1.748353	-0.436722	-1.245210
N	5.108122	-0.666609	-1.679291
N	5.557748	-2.153602	-0.194328
N	5.987387	-1.563951	-1.240072
C	-6.240901	1.641265	0.632462
C	-7.347398	0.644416	0.941983
C	-5.843130	2.457459	1.853976
C	-6.678066	2.573038	-0.488270
C	-4.356926	0.074455	0.716881
C	-2.297216	-1.216977	0.215428
C	-0.401320	-2.164433	-0.658678
C	2.862754	0.081762	-0.905937
C	2.896615	1.508353	-0.545118
C	0.532899	-2.270621	-1.831397
C	-2.124588	-1.867858	1.436162
C	4.094976	-0.723130	-0.849122
C	-0.141460	-2.858946	0.513215
C	-1.025025	-2.697128	1.567535
C	4.106283	2.190315	-0.421896
C	1.703644	2.199667	-0.309869
C	4.122795	3.536633	-0.084291
C	1.726514	3.539782	0.030218
C	2.936488	4.215987	0.141987
C	3.565304	-2.125369	1.180287
H	-7.587466	0.039859	0.065943
H	-8.248578	1.191686	1.220862
H	-7.101020	-0.020354	1.767407
H	-4.997637	3.110493	1.632388
H	-6.682571	3.092466	2.139243
H	-5.593217	1.843589	2.716559
H	-5.894933	3.289647	-0.739963
H	-7.556190	3.136642	-0.174762
H	-6.942322	2.018769	-1.390011
H	-3.279564	0.058132	-1.009386
H	0.710060	-3.312727	-2.097419
H	0.117568	-1.755641	-2.699314
H	-2.811696	-1.741473	2.255277
H	0.718753	-3.509649	0.595695
H	-0.864423	-3.221387	2.500204
H	5.046905	1.686377	-0.596987
H	0.755456	1.684303	-0.382000
H	5.070053	4.052203	0.000658
H	0.795354	4.058739	0.215134
H	2.951137	5.264564	0.408242
H	3.099068	-3.071545	0.917788
H	4.200018	-2.260413	2.050622
H	2.800424	-1.391528	1.414426

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	1.324773
O1	C11	1.461119
O2	N7	1.352953
O2	C20	1.425992
O3	C15	1.212548
N4	C15	1.363493
N4	C16	1.388803
N4	H40	1.011112
N5	C16	1.328774
N5	C17	1.326295
N6	N9	1.321803
N6	C30	1.447077
N6	C22	1.334634
N7	C18	1.275077
N8	C22	1.311045
N8	N10	1.330881
N9	N10	1.275092
C11	C12	1.521133
C11	C14	1.521629
C11	C13	1.522002
C12	H32	1.090598
C12	H33	1.088093
C12	H31	1.091131
C13	H34	1.091061
C13	H36	1.087815
C13	H35	1.090538
C14	H38	1.089513
C14	H39	1.090955
C14	H37	1.090951
C16	C21	1.394144
C17	C23	1.386798
C17	C20	1.503100
C18	C19	1.471903
C18	C22	1.472905
C19	C25	1.394114
C19	C26	1.398727
C20	H42	1.091322
C20	H41	1.090018
C21	C24	1.383469
C21	H43	1.076587
C23	C24	1.385086
C23	H44	1.081750
C24	H45	1.081902
C25	C27	1.388100
C25	H46	1.081379
C26	H47	1.081602
C26	C28	1.382784
C27	C29	1.385658
C27	H48	1.081816
C28	C29	1.390605
C28	H49	1.081928
C29	H50	1.081952
C30	H52	1.085625
C30	H51	1.086982
C30	H53	1.085534

Solvation input


CPCM Dielectric	-0.04940096Eh
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	-1384.99716056	Eh
Nuclear Repulsion	2803.74744473	Eh
Electronic Energy	-4188.74460529	Eh
One Electron Energy	-7456.64510572	Eh
Two Electron Energy	3267.90050043	Eh
Potential Energy	-2764.21582053	Eh
Kinetic Energy	1379.21865997	Eh
Virial Ratio	2.00418969
Dispersion correction	-0.025803811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.24562	35.46363	-2.78198
y	13.98709	-13.39432	0.59277
z	11.05337	-9.32070	1.73267
μ [Debye]			8.46574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99716056	Eh
Final Single Point Energy	-1385.02296437
CPCM Dielectric	-0.04940096	Eh
Nuclear Repulsion	2803.74744473	Eh
Dispersion correction	-0.025803811	Eh

Report data

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