picarbutrazox_Z_CONF74_water

Title:	picarbutrazox_Z_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400758
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_CONF74_water
O	-4.396981	0.219322	0.424452
O	1.850603	-1.847942	-1.126725
O	-3.880212	-0.528383	2.496910
N	-2.539762	-0.905742	0.685971
N	-0.592486	-1.986866	0.312444
N	1.230813	0.738378	-2.658456
N	2.542485	-1.011025	-0.319377
N	3.222533	0.329260	-3.331176
N	1.251002	0.897893	-3.970354
N	2.441638	0.658229	-4.357847
C	-5.673658	0.845791	0.760525
C	-5.472556	1.988408	1.744648
C	-6.142660	1.393265	-0.579405
C	-6.667617	-0.187695	1.270655
C	-3.643385	-0.408431	1.313963
C	-1.499644	-1.655401	1.219786
C	0.472702	-2.691157	0.677376
C	2.845925	0.094765	-0.877344
C	3.591325	1.101386	-0.105604
C	1.462546	-3.010480	-0.406939
C	-1.393956	-2.041324	2.558730
C	2.454869	0.377396	-2.269988
C	0.674249	-3.117534	1.977711
C	-0.288058	-2.785274	2.921407
C	4.169874	2.200948	-0.738006
C	3.732692	0.966053	1.279249
C	4.887868	3.135958	-0.005179
C	4.443998	1.903757	2.004988
C	5.028420	2.991827	1.365818
C	0.020812	0.883873	-1.876404
H	-5.198091	1.650048	2.741668
H	-6.406260	2.544589	1.834857
H	-4.709882	2.683173	1.389487
H	-5.438218	2.122021	-0.983146
H	-6.274244	0.596572	-1.312971
H	-7.102666	1.892875	-0.453402
H	-7.651547	0.277296	1.342349
H	-6.417454	-0.572202	2.257160
H	-6.751009	-1.027674	0.579240
H	-2.445225	-0.719930	-0.304111
H	2.338251	-3.518023	0.003277
H	1.013708	-3.662813	-1.157168
H	-2.135133	-1.775978	3.292750
H	1.556746	-3.682058	2.245225
H	-0.173367	-3.097126	3.951021
H	4.078671	2.337001	-1.807148
H	3.277892	0.129990	1.792448
H	5.336263	3.979384	-0.512840
H	4.540086	1.788053	3.076420
H	5.584978	3.723343	1.936607
H	-0.704218	1.434863	-2.464557
H	-0.380924	-0.093278	-1.622644
H	0.237848	1.437855	-0.967814

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	1.461271
O1	C15	1.324089
O2	C20	1.421329
O2	N7	1.353123
O3	C15	1.212369
N4	C15	1.363699
N4	H40	1.011793
N4	C16	1.388810
N5	C16	1.325169
N5	C17	1.328091
N6	C30	1.448060
N6	N9	1.321714
N6	C22	1.333990
N7	C18	1.275215
N8	C22	1.310628
N8	N10	1.331192
N9	N10	1.274835
C11	C12	1.521353
C11	C13	1.521546
C11	C14	1.521933
C12	H33	1.091105
C12	H31	1.088057
C12	H32	1.090540
C13	H34	1.091023
C13	H36	1.089540
C13	H35	1.090941
C14	H39	1.091134
C14	H38	1.087943
C14	H37	1.090631
C16	C21	1.397454
C17	C20	1.502497
C17	C23	1.383217
C18	C22	1.473860
C18	C19	1.471220
C19	C25	1.394162
C19	C26	1.398613
C20	H41	1.092125
C20	H42	1.090797
C21	C24	1.381306
C21	H43	1.076354
C23	H44	1.081227
C23	C24	1.388162
C24	H45	1.081901
C25	C27	1.388090
C25	H46	1.081616
C26	C28	1.382730
C26	H47	1.081304
C27	C29	1.385699
C27	H48	1.081732
C28	H49	1.081937
C28	C29	1.390677
C29	H50	1.081976
C30	H53	1.086065
C30	H52	1.086559
C30	H51	1.084058

Solvation input


CPCM Dielectric	-0.04775326Eh
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	-1384.99722144	Eh
Nuclear Repulsion	2849.76012414	Eh
Electronic Energy	-4234.75734558	Eh
One Electron Energy	-7548.65803510	Eh
Two Electron Energy	3313.90068952	Eh
Potential Energy	-2764.22250625	Eh
Kinetic Energy	1379.22528481	Eh
Virial Ratio	2.00418491
Dispersion correction	-0.026199420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.05088	30.15378	-1.89710
y	8.94830	-8.58481	0.36349
z	13.90997	-11.39071	2.51926
μ [Debye]			8.06907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99722144	Eh
Final Single Point Energy	-1385.02342086
CPCM Dielectric	-0.04775326	Eh
Nuclear Repulsion	2849.76012414	Eh
Dispersion correction	-0.026199420	Eh

Report data

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