picarbutrazox_Z_CONF236_water

Title:	picarbutrazox_Z_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400818
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_CONF236_water
O	-5.970422	-0.958504	1.616843
O	1.669269	-1.089189	-0.747811
O	-5.479527	1.073115	0.751395
N	-3.902553	-0.557600	1.024645
N	-1.743608	-0.831529	0.416675
N	4.055614	-1.069612	-2.599467
N	2.487400	-0.448562	0.122899
N	3.388806	0.957881	-2.778573
N	4.039552	-0.765388	-3.886244
N	3.642554	0.442313	-3.979797
C	-7.397929	-0.730831	1.832494
C	-7.867936	-2.062469	2.399835
C	-7.618514	0.374553	2.854372
C	-8.111377	-0.449905	0.517469
C	-5.163134	-0.042860	1.103077
C	-2.766320	0.010811	0.463177
C	-0.591310	-0.437544	-0.113603
C	3.496632	0.077394	-0.454744
C	4.523056	0.759519	0.345338
C	0.466757	-1.506040	-0.133574
C	-2.676760	1.322207	-0.006214
C	3.644444	0.001720	-1.919429
C	-0.402342	0.833866	-0.629121
C	-1.471813	1.715779	-0.554996
C	5.557883	1.454292	-0.280207
C	4.488082	0.711872	1.742676
C	6.530951	2.096633	0.472431
C	5.461914	1.351705	2.487419
C	6.487366	2.048272	1.856562
C	4.389352	-2.397001	-2.128788
H	-8.933474	-2.009936	2.620366
H	-7.347475	-2.309067	3.326405
H	-7.714561	-2.876198	1.689531
H	-7.358068	1.361502	2.477855
H	-8.674469	0.397555	3.125724
H	-7.049304	0.186847	3.765973
H	-9.187659	-0.509008	0.682290
H	-7.854133	-1.194915	-0.236847
H	-7.897574	0.538979	0.117955
H	-3.776321	-1.514774	1.325111
H	0.658298	-1.872962	0.878005
H	0.115166	-2.350775	-0.728248
H	-3.502104	2.011109	0.048919
H	0.530715	1.143565	-1.076821
H	-1.367487	2.724109	-0.933349
H	5.617764	1.508371	-1.358856
H	3.704110	0.165972	2.249225
H	7.323928	2.633893	-0.030261
H	5.425473	1.302182	3.567559
H	7.248364	2.545683	2.443277
H	3.515491	-3.041997	-2.171076
H	5.175725	-2.805823	-2.754905
H	4.749530	-2.337159	-1.106150

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	1.324414
O1	C11	1.461546
O2	N7	1.355683
O2	C20	1.413183
O3	C15	1.212099
N4	C15	1.363882
N4	H40	1.011136
N4	C16	1.389015
N5	C17	1.328236
N5	C16	1.325760
N6	C30	1.447370
N6	N9	1.322348
N6	C22	1.333891
N7	C18	1.276264
N8	N10	1.331592
N8	C22	1.310619
N9	N10	1.274716
C11	C12	1.521855
C11	C14	1.522241
C11	C13	1.521436
C12	H31	1.089387
C12	H33	1.090968
C12	H32	1.090973
C13	H34	1.087964
C13	H35	1.090505
C13	H36	1.090986
C14	H37	1.090432
C14	H38	1.090966
C14	H39	1.087757
C16	C21	1.395747
C17	C23	1.384901
C17	C20	1.503858
C18	C22	1.474068
C18	C19	1.469344
C19	C25	1.394591
C19	C26	1.398587
C20	H42	1.091252
C20	H41	1.092983
C21	C24	1.381288
C21	H43	1.076484
C23	C24	1.388176
C23	H44	1.080252
C24	H45	1.082019
C25	C27	1.387778
C25	H46	1.081663
C26	C28	1.382887
C26	H47	1.081301
C27	C29	1.385661
C27	H48	1.081739
C28	C29	1.390949
C28	H49	1.081889
C29	H50	1.082021
C30	H53	1.085863
C30	H52	1.085145
C30	H51	1.086941

Solvation input


CPCM Dielectric	-0.04652872Eh
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	-1384.99836464	Eh
Nuclear Repulsion	2717.25929925	Eh
Electronic Energy	-4102.25766389	Eh
One Electron Energy	-7284.26674227	Eh
Two Electron Energy	3182.00907839	Eh
Potential Energy	-2764.20318958	Eh
Kinetic Energy	1379.20482495	Eh
Virial Ratio	2.00420064
Dispersion correction	-0.024625065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.67457	34.09041	0.41584
y	-6.35612	3.94800	-2.40812
z	16.83953	-14.33751	2.50203
μ [Debye]			8.88979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99836464	Eh
Final Single Point Energy	-1385.0229897
CPCM Dielectric	-0.04652872	Eh
Nuclear Repulsion	2717.25929925	Eh
Dispersion correction	-0.024625065	Eh

Report data

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