picarbutrazox_Z_CONF273_water

Title:	picarbutrazox_Z_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400801
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_CONF273_water
O	-4.341979	0.988224	1.839120
O	2.275846	-1.961872	0.315031
O	-4.810738	-0.373699	0.093136
N	-2.782647	-0.376412	1.144580
N	-0.881608	-1.585750	0.993391
N	3.476727	-1.203947	-2.313821
N	2.156721	-0.629404	0.504756
N	5.153648	-0.647095	-1.103096
N	4.567019	-1.663276	-2.902841
N	5.557686	-1.323386	-2.175846
C	-5.639444	1.655246	1.915471
C	-5.459129	2.605066	3.090657
C	-5.914553	2.447938	0.646449
C	-6.747243	0.658160	2.223428
C	-4.062630	0.048889	0.948399
C	-2.074871	-1.354985	0.459345
C	-0.081704	-2.488759	0.439025
C	2.929227	0.063288	-0.236864
C	2.875861	1.530404	-0.126703
C	1.277048	-2.665438	1.054708
C	-2.532089	-2.029025	-0.673849
C	3.847163	-0.579128	-1.193293
C	-0.447245	-3.220344	-0.680244
C	-1.694134	-2.975431	-1.234371
C	3.896187	2.329538	-0.640223
C	1.788919	2.144232	0.504311
C	3.840757	3.710377	-0.509237
C	1.737076	3.520802	0.627998
C	2.765173	4.310792	0.125717
C	2.157618	-1.468829	-2.847227
H	-6.375548	3.173685	3.244619
H	-4.651551	3.316134	2.910735
H	-5.244326	2.063341	4.013038
H	-5.080810	3.109834	0.407910
H	-6.115087	1.815968	-0.216118
H	-6.794218	3.072410	0.804946
H	-6.491647	0.039809	3.085091
H	-6.982351	0.006810	1.384464
H	-7.655296	1.207782	2.473493
H	-2.274132	0.031556	1.917510
H	1.279853	-2.339517	2.095630
H	1.590254	-3.707693	1.012523
H	-3.497984	-1.833287	-1.107665
H	0.220384	-3.959831	-1.101341
H	-2.020833	-3.522449	-2.108817
H	4.750603	1.886945	-1.133383
H	0.975008	1.544606	0.889213
H	4.645620	4.314446	-0.906482
H	0.886475	3.980366	1.113675
H	2.721920	5.387328	0.224437
H	1.825291	-2.461587	-2.553156
H	1.459739	-0.723811	-2.476638
H	2.197012	-1.405085	-3.930630

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	1.324300
O1	C11	1.460878
O2	N7	1.351169
O2	C20	1.428189
O3	C15	1.212321
N4	C15	1.362984
N4	H40	1.011161
N4	C16	1.388560
N5	C17	1.327627
N5	C16	1.327529
N6	C22	1.335367
N6	N9	1.321614
N6	C30	1.447319
N7	C18	1.275378
N8	C22	1.311357
N8	N10	1.330943
N9	N10	1.274938
C11	C14	1.521919
C11	C13	1.521336
C11	C12	1.521753
C12	H32	1.090950
C12	H33	1.091051
C12	H31	1.089429
C13	H36	1.090366
C13	H35	1.087944
C13	H34	1.090933
C14	H39	1.090494
C14	H38	1.087839
C14	H37	1.090940
C16	C21	1.395531
C17	C23	1.386218
C17	C20	1.502161
C18	C22	1.473113
C18	C19	1.472214
C19	C25	1.394053
C19	C26	1.398716
C20	H41	1.090757
C20	H42	1.089116
C21	H43	1.076784
C21	C24	1.382765
C23	H44	1.081616
C23	C24	1.386280
C24	H45	1.081950
C25	H46	1.081259
C25	C27	1.388145
C26	C28	1.383088
C26	H47	1.081736
C27	C29	1.385838
C27	H48	1.081900
C28	C29	1.390451
C28	H49	1.081944
C29	H50	1.081918
C30	H53	1.085991
C30	H52	1.086012
C30	H51	1.087422

Solvation input


CPCM Dielectric	-0.04886408Eh
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	-1384.99649369	Eh
Nuclear Repulsion	2823.99215467	Eh
Electronic Energy	-4208.98864835	Eh
One Electron Energy	-7497.08676070	Eh
Two Electron Energy	3288.09811235	Eh
Potential Energy	-2764.21418024	Eh
Kinetic Energy	1379.21768656	Eh
Virial Ratio	2.00418992
Dispersion correction	-0.026013661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.12993	34.79715	-3.33278
y	14.61788	-13.81745	0.80043
z	8.84857	-8.59008	0.25850
μ [Debye]			8.73690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99649369	Eh
Final Single Point Energy	-1385.02250735
CPCM Dielectric	-0.04886408	Eh
Nuclear Repulsion	2823.99215467	Eh
Dispersion correction	-0.026013661	Eh

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