picarbutrazox_E_CONF414_water

Title:	picarbutrazox_E_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401155
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_E_CONF414_water
O	-5.192535	2.585384	-2.321031
O	1.155920	-0.954243	0.830404
O	-3.679355	4.182892	-1.794165
N	-3.386358	1.984708	-1.245743
N	-1.734929	0.759046	-0.313937
N	2.408602	-4.883555	1.597559
N	1.497136	-2.245896	0.990228
N	4.420051	-4.215932	1.274000
N	3.203107	-5.939686	1.653920
N	4.395169	-5.527965	1.461727
C	-6.179489	3.456419	-2.955242
C	-5.597944	4.120368	-4.194900
C	-7.276299	2.480820	-3.356325
C	-6.726126	4.470807	-1.961081
C	-4.062623	3.032925	-1.796024
C	-2.142109	1.980736	-0.629478
C	-0.561438	0.590926	0.283413
C	2.746013	-2.426804	1.180540
C	3.783530	-1.373937	1.204634
C	-0.239438	-0.838444	0.602285
C	-1.378816	3.116721	-0.357455
C	3.172424	-3.808620	1.356799
C	0.272680	1.650310	0.601953
C	-0.161320	2.925196	0.267014
C	4.004114	-0.574402	0.086051
C	4.545792	-1.182775	2.353211
C	4.984475	0.405550	0.118979
C	5.516338	-0.192571	2.386035
C	5.738857	0.600136	1.268448
C	0.980440	-5.025176	1.793211
H	-4.869768	4.894716	-3.962645
H	-6.406782	4.590482	-4.755178
H	-5.129141	3.385543	-4.851162
H	-8.082971	3.020652	-3.850913
H	-6.905235	1.725851	-4.051097
H	-7.697941	1.973363	-2.487459
H	-7.601384	4.953699	-2.396651
H	-6.012778	5.253908	-1.713577
H	-7.045182	3.984267	-1.038194
H	-3.805026	1.068365	-1.331994
H	-0.796857	-1.155001	1.490518
H	-0.545470	-1.476665	-0.229786
H	-1.710586	4.108214	-0.613717
H	1.222855	1.503970	1.094478
H	0.456411	3.783279	0.496568
H	3.425018	-0.725749	-0.815631
H	4.377500	-1.804123	3.223767
H	5.159054	1.018255	-0.755347
H	6.102039	-0.044884	3.283433
H	6.501551	1.367361	1.292084
H	0.634931	-4.320753	2.543576
H	0.447523	-4.856246	0.862431
H	0.795682	-6.037082	2.138339

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	1.323868
O1	C11	1.461165
O2	N7	1.345489
O2	C20	1.418616
O3	C15	1.212156
N4	C15	1.363416
N4	C16	1.388508
N4	H40	1.011141
N5	C17	1.327468
N5	C16	1.325854
N6	N9	1.322810
N6	C30	1.448442
N6	C22	1.340476
N7	C18	1.276182
N8	N10	1.325629
N8	C22	1.315041
N9	N10	1.275721
C11	C14	1.521891
C11	C12	1.521767
C11	C13	1.521727
C12	H31	1.088025
C12	H33	1.091065
C12	H32	1.090476
C13	H35	1.091043
C13	H34	1.089383
C13	H36	1.090973
C14	H38	1.087828
C14	H39	1.090980
C14	H37	1.090405
C16	C21	1.395376
C17	C20	1.499487
C17	C23	1.385466
C18	C22	1.456815
C18	C19	1.478361
C19	C26	1.391695
C19	C25	1.392531
C20	H42	1.092394
C20	H41	1.095391
C21	C24	1.381644
C21	H43	1.076476
C23	C24	1.387759
C23	H44	1.080199
C24	H45	1.081939
C25	C27	1.386542
C25	H46	1.082261
C26	C28	1.386918
C26	H47	1.082711
C27	H48	1.081818
C27	C29	1.388609
C28	C29	1.388128
C28	H49	1.081749
C29	H50	1.082079
C30	H51	1.085650
C30	H53	1.084990
C30	H52	1.085767

Solvation input


CPCM Dielectric	-0.04721554Eh
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	-1384.99703798	Eh
Nuclear Repulsion	2688.52412002	Eh
Electronic Energy	-4073.52115800	Eh
One Electron Energy	-7226.50527843	Eh
Two Electron Energy	3152.98412043	Eh
Potential Energy	-2764.22593631	Eh
Kinetic Energy	1379.22889833	Eh
Virial Ratio	2.00418215
Dispersion correction	-0.023932140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.60054	32.49869	-3.10185
y	24.59947	-23.14688	1.45259
z	-14.67893	14.68745	0.00852
μ [Debye]			8.70601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99703798	Eh
Final Single Point Energy	-1385.02097012
CPCM Dielectric	-0.04721554	Eh
Nuclear Repulsion	2688.52412002	Eh
Dispersion correction	-0.023932140	Eh

Report data

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