picarbutrazox_E_CONF231_water

Title:	picarbutrazox_E_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401217
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_CONF231_water
O	-5.273414	2.421361	-1.210769
O	1.813058	0.348473	1.839853
O	-3.831279	2.170857	-2.935910
N	-3.216190	1.834607	-0.759660
N	-1.284154	1.390902	0.327689
N	1.419981	-3.699568	0.857408
N	1.626570	-0.971901	1.629886
N	3.490158	-3.959682	1.351820
N	1.707327	-4.985876	0.747017
N	2.940983	-5.125787	1.041329
C	-6.433291	2.847551	-1.989893
C	-6.150229	4.159345	-2.707713
C	-6.877944	1.751316	-2.947067
C	-7.494213	3.061719	-0.920000
C	-4.096259	2.149182	-1.753009
C	-1.864488	1.530958	-0.857849
C	0.011877	1.113361	0.393412
C	2.706482	-1.636029	1.488648
C	4.082216	-1.098619	1.550896
C	0.569793	1.024335	1.787377
C	-1.167329	1.371570	-2.055296
C	2.536586	-3.062077	1.237814
C	0.801103	0.957773	-0.735407
C	0.181859	1.083803	-1.969618
C	4.536305	-0.429941	2.685098
C	4.930090	-1.257141	0.457326
C	5.828165	0.072785	2.722113
C	6.217279	-0.743071	0.494521
C	6.668500	-0.079175	1.627237
C	0.084759	-3.215450	0.569114
H	-7.088032	4.557087	-3.096842
H	-5.470251	4.047897	-3.549484
H	-5.738497	4.901511	-2.021949
H	-6.996278	0.799308	-2.427521
H	-7.849610	2.020134	-3.362549
H	-6.194163	1.610721	-3.781540
H	-7.191359	3.828414	-0.205346
H	-7.701906	2.141095	-0.372641
H	-8.423031	3.388583	-1.386096
H	-3.559021	1.882810	0.190462
H	0.774184	2.026166	2.170155
H	-0.155679	0.555158	2.456159
H	-1.644288	1.463997	-3.015743
H	1.859298	0.748909	-0.669465
H	0.755424	0.959191	-2.878529
H	3.892005	-0.315561	3.546854
H	4.582443	-1.774451	-0.427983
H	6.178330	0.584720	3.608564
H	6.868074	-0.863800	-0.361186
H	7.674952	0.317023	1.657995
H	-0.472944	-4.035848	0.129728
H	-0.408079	-2.886480	1.478770
H	0.130415	-2.391285	-0.136948

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	1.324311
O1	C11	1.460817
O2	C20	1.416069
O2	N7	1.349908
O3	C15	1.212410
N4	H40	1.011231
N4	C16	1.388864
N4	C15	1.363899
N5	C17	1.327044
N5	C16	1.327367
N6	C30	1.449242
N6	C22	1.340862
N6	N9	1.322627
N7	C18	1.275627
N8	N10	1.325820
N8	C22	1.314531
N9	N10	1.275971
C11	C12	1.521904
C11	C14	1.521872
C11	C13	1.521719
C12	H33	1.091149
C12	H31	1.090456
C12	H32	1.087828
C13	H35	1.090423
C13	H36	1.087965
C13	H34	1.090986
C14	H37	1.090996
C14	H39	1.089398
C14	H38	1.091003
C16	C21	1.394745
C17	C20	1.504106
C17	C23	1.386116
C18	C22	1.457874
C18	C19	1.478286
C19	C25	1.392746
C19	C26	1.392808
C20	H41	1.091769
C20	H42	1.092569
C21	H43	1.076332
C21	C24	1.382193
C23	H44	1.080624
C23	C24	1.386587
C24	H45	1.081954
C25	H46	1.082048
C25	C27	1.386725
C26	C28	1.386545
C26	H47	1.082700
C27	H48	1.081891
C27	C29	1.388527
C28	H49	1.081824
C28	C29	1.388310
C29	H50	1.082065
C30	H53	1.086212
C30	H52	1.085626
C30	H51	1.084963

Solvation input


CPCM Dielectric	-0.04710798Eh
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	-1384.99840052	Eh
Nuclear Repulsion	2749.98800403	Eh
Electronic Energy	-4134.98640455	Eh
One Electron Energy	-7349.15852009	Eh
Two Electron Energy	3214.17211554	Eh
Potential Energy	-2764.21626550	Eh
Kinetic Energy	1379.21786498	Eh
Virial Ratio	2.00419117
Dispersion correction	-0.025147176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.08734	32.03206	-2.05529
y	22.05471	-19.20673	2.84798
z	-12.33782	12.37229	0.03447
μ [Debye]			8.92760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99840052	Eh
Final Single Point Energy	-1385.0235477
CPCM Dielectric	-0.04710798	Eh
Nuclear Repulsion	2749.98800403	Eh
Dispersion correction	-0.025147176	Eh

Report data

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