picarbutrazox_E_CONF214_water

Title:	picarbutrazox_E_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401225
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_CONF214_water
O	-5.084047	2.270886	-1.367896
O	2.153547	0.764412	1.411768
O	-3.847277	1.530069	-3.114759
N	-2.948284	1.948079	-1.055283
N	-0.918919	1.740885	-0.090037
N	0.962590	-3.237152	1.109731
N	1.706695	-0.507349	1.343310
N	2.976868	-3.812527	1.567781
N	1.020800	-4.559072	1.108203
N	2.221869	-4.886742	1.383553
C	-6.372593	2.337754	-2.050332
C	-6.323047	3.326776	-3.205757
C	-6.819071	0.953720	-2.497170
C	-7.300387	2.856610	-0.961408
C	-3.964596	1.884460	-1.961341
C	-1.604739	1.643133	-1.223583
C	0.384283	1.500753	-0.091228
C	2.618233	-1.385608	1.493025
C	4.053115	-1.109540	1.727546
C	1.067801	1.660681	1.238458
C	-1.009100	1.274881	-2.428576
C	2.187885	-2.774398	1.399662
C	1.078481	1.149131	-1.239545
C	0.353361	1.032607	-2.414406
C	4.640177	-1.462142	2.938911
C	4.814149	-0.488286	0.741487
C	5.982205	-1.192184	3.162741
C	6.157951	-0.229524	0.966156
C	6.742479	-0.578754	2.176424
C	-0.279054	-2.556128	0.805523
H	-5.906551	4.283622	-2.887619
H	-7.339222	3.510951	-3.555396
H	-5.748283	2.961408	-4.054072
H	-6.774399	0.240575	-1.672774
H	-7.856608	1.007433	-2.828103
H	-6.231971	0.564921	-3.326466
H	-7.336668	2.175607	-0.109728
H	-8.311592	2.951732	-1.355197
H	-6.987633	3.839030	-0.604372
H	-3.187881	2.232006	-0.114916
H	1.511299	2.654582	1.322435
H	0.340887	1.548782	2.046239
H	-1.570533	1.183502	-3.342831
H	2.144774	0.970274	-1.224033
H	0.851354	0.753088	-3.333464
H	4.048847	-1.941577	3.708425
H	4.362340	-0.218824	-0.205092
H	6.433747	-1.464543	4.107441
H	6.748480	0.246581	0.194811
H	7.790631	-0.373737	2.350230
H	-0.616548	-1.978269	1.660455
H	-0.148467	-1.896714	-0.047634
H	-1.017516	-3.314346	0.567043

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	1.324641
O1	C11	1.459637
O2	C20	1.418513
O2	N7	1.349718
O3	C15	1.212324
N4	C15	1.363040
N4	H40	1.011094
N4	C16	1.387959
N5	C16	1.328469
N5	C17	1.325142
N6	C22	1.341473
N6	N9	1.323202
N6	C30	1.448453
N7	C18	1.274620
N8	C22	1.314713
N8	N10	1.325859
N9	N10	1.275050
C11	C12	1.521718
C11	C14	1.521765
C11	C13	1.521367
C12	H31	1.090979
C12	H32	1.090312
C12	H33	1.087881
C13	H34	1.090963
C13	H35	1.090360
C13	H36	1.087926
C14	H38	1.089336
C14	H39	1.091072
C14	H37	1.091073
C16	C21	1.393701
C17	C23	1.387148
C17	C20	1.503609
C18	C22	1.456933
C18	C19	1.479899
C19	C26	1.391920
C19	C25	1.391537
C20	H42	1.092445
C20	H41	1.091596
C21	H43	1.076763
C21	C24	1.383907
C23	H44	1.081301
C23	C24	1.385523
C24	H45	1.082033
C25	C27	1.387089
C25	H46	1.082442
C26	C28	1.386808
C26	H47	1.082937
C27	C29	1.388213
C27	H48	1.081909
C28	H49	1.081838
C28	C29	1.388662
C29	H50	1.082064
C30	H51	1.085694
C30	H52	1.086166
C30	H53	1.084939

Solvation input


CPCM Dielectric	-0.04755861Eh
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	-1384.99687007	Eh
Nuclear Repulsion	2766.88086130	Eh
Electronic Energy	-4151.87773136	Eh
One Electron Energy	-7382.99436522	Eh
Two Electron Energy	3231.11663386	Eh
Potential Energy	-2764.23078312	Eh
Kinetic Energy	1379.23391305	Eh
Virial Ratio	2.00417838
Dispersion correction	-0.025471272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.92257	31.34818	-1.57439
y	18.65211	-15.48959	3.16252
z	-11.73110	11.69846	-0.03264
μ [Debye]			8.97990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99687007	Eh
Final Single Point Energy	-1385.02234134
CPCM Dielectric	-0.04755861	Eh
Nuclear Repulsion	2766.8808613	Eh
Dispersion correction	-0.025471272	Eh

Report data

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