picarbutrazox_Z_CONF69_water

Title:	picarbutrazox_Z_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400762
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_CONF69_water
O	-4.612067	0.111449	0.223713
O	1.813026	-1.768055	-1.120720
O	-4.086193	-0.528339	2.330505
N	-2.709478	-0.913347	0.547537
N	-0.734625	-1.954138	0.214453
N	1.362378	0.967498	-2.452388
N	2.584999	-1.044347	-0.277613
N	3.284982	0.415721	-3.219190
N	1.357612	1.203715	-3.753010
N	2.507088	0.876564	-4.196661
C	-5.920335	0.692813	0.516179
C	-6.870165	-0.356598	1.075357
C	-5.781657	1.895723	1.436876
C	-6.401652	1.143394	-0.855198
C	-3.841174	-0.443805	1.146142
C	-1.643965	-1.602380	1.111538
C	0.351035	-2.612576	0.605984
C	2.963248	0.069239	-0.770855
C	3.802317	0.964396	0.040354
C	1.343694	-2.943894	-0.470448
C	-1.514983	-1.910602	2.468641
C	2.558756	0.471965	-2.129616
C	0.573946	-2.965579	1.924396
C	-0.386893	-2.604930	2.859675
C	3.968468	0.730290	1.409109
C	4.445126	2.057187	-0.539741
C	4.766044	1.564908	2.170273
C	5.248848	2.888644	0.228131
C	5.413057	2.646574	1.582563
C	0.186693	1.166065	-1.631888
H	-6.897060	-1.241660	0.438248
H	-7.877245	0.060182	1.099854
H	-6.621593	-0.664248	2.088467
H	-5.490860	1.625981	2.449740
H	-5.056547	2.609825	1.044491
H	-6.743407	2.405105	1.498611
H	-7.384766	1.603728	-0.764218
H	-6.489684	0.301800	-1.543779
H	-5.727413	1.880306	-1.293925
H	-2.620953	-0.771293	-0.449990
H	2.180804	-3.519238	-0.070237
H	0.874682	-3.528616	-1.262034
H	-2.255267	-1.623104	3.195357
H	1.470891	-3.496766	2.211285
H	-0.254642	-2.857328	3.903356
H	3.465068	-0.101336	1.882734
H	4.337441	2.267699	-1.595203
H	4.880921	1.373249	3.228905
H	5.745813	3.728225	-0.239092
H	6.037407	3.297130	2.180542
H	-0.437674	0.276475	-1.645863
H	0.490868	1.382032	-0.611953
H	-0.372295	2.011168	-2.020190

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	1.461193
O1	C15	1.324182
O2	N7	1.352969
O2	C20	1.423279
O3	C15	1.212393
N4	C15	1.363647
N4	H40	1.011472
N4	C16	1.388590
N5	C16	1.324913
N5	C17	1.328719
N6	C30	1.447372
N6	N9	1.321907
N6	C22	1.334562
N7	C18	1.275317
N8	N10	1.331520
N8	C22	1.310625
N9	N10	1.274813
C11	C13	1.521153
C11	C14	1.521632
C11	C12	1.521881
C12	H32	1.090191
C12	H31	1.090856
C12	H33	1.087579
C13	H35	1.090730
C13	H34	1.087758
C13	H36	1.090066
C14	H39	1.090926
C14	H37	1.089357
C14	H38	1.090951
C16	C21	1.397629
C17	C23	1.382936
C17	C20	1.501283
C18	C22	1.473782
C18	C19	1.470851
C19	C26	1.394240
C19	C25	1.398536
C20	H42	1.090175
C20	H41	1.091761
C21	C24	1.381154
C21	H43	1.076472
C23	H44	1.081192
C23	C24	1.388534
C24	H45	1.081880
C25	H46	1.081357
C25	C27	1.382782
C26	H47	1.081624
C26	C28	1.388134
C27	H48	1.081957
C27	C29	1.390694
C28	C29	1.385658
C28	H49	1.081743
C29	H50	1.081950
C30	H52	1.086016
C30	H53	1.085101
C30	H51	1.086922

Solvation input


CPCM Dielectric	-0.04809529Eh
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	-1384.99765644	Eh
Nuclear Repulsion	2837.15068379	Eh
Electronic Energy	-4222.14834022	Eh
One Electron Energy	-7523.46085303	Eh
Two Electron Energy	3301.31251281	Eh
Potential Energy	-2764.22078265	Eh
Kinetic Energy	1379.22312621	Eh
Virial Ratio	2.00418680
Dispersion correction	-0.026071600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71929	30.92998	-1.78931
y	7.81716	-7.48698	0.33019
z	12.87702	-10.30203	2.57499
μ [Debye]			8.01422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99765644	Eh
Final Single Point Energy	-1385.02372804
CPCM Dielectric	-0.04809529	Eh
Nuclear Repulsion	2837.15068379	Eh
Dispersion correction	-0.026071600	Eh

Report data

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