picarbutrazox_Z_CONF253_water

Title:	picarbutrazox_Z_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400811
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_CONF253_water
O	-5.616426	0.673740	0.349949
O	1.661778	-1.528665	-1.574738
O	-4.574281	0.059103	2.262907
N	-3.651069	-0.274511	0.200023
N	-1.683120	-1.065121	-0.582041
N	4.543181	-1.872547	-0.761139
N	1.816284	-0.260263	-1.126999
N	4.884386	-0.669755	-2.499837
N	5.544266	-2.414153	-1.433355
N	5.738703	-1.689546	-2.464065
C	-6.822646	1.231035	0.957728
C	-7.635716	1.669983	-0.251583
C	-7.583671	0.164623	1.732045
C	-6.484109	2.437610	1.820320
C	-4.624255	0.150748	1.054932
C	-2.435229	-0.876819	0.497612
C	-0.497691	-1.645182	-0.458587
C	3.035226	0.099161	-1.024415
C	3.327364	1.427959	-0.462760
C	0.281187	-1.824859	-1.732586
C	-2.018918	-1.253861	1.772991
C	4.135395	-0.792590	-1.430518
C	0.001550	-2.075137	0.762350
C	-0.780783	-1.862161	1.884731
C	4.555526	2.051327	-0.678990
C	2.362027	2.080294	0.310575
C	4.806707	3.307586	-0.145177
C	2.619014	3.331188	0.841887
C	3.842081	3.951543	0.614554
C	4.014292	-2.479368	0.441317
H	-7.878212	0.825208	-0.897980
H	-7.102998	2.416520	-0.842518
H	-8.572986	2.115393	0.079938
H	-7.743267	-0.725661	1.121990
H	-7.087729	-0.129135	2.654485
H	-8.564428	0.558701	2.000028
H	-5.892184	3.165548	1.263571
H	-5.947417	2.174048	2.729403
H	-7.411155	2.928076	2.118914
H	-3.798154	-0.108884	-0.786395
H	0.259808	-2.866900	-2.055730
H	-0.154674	-1.214786	-2.526452
H	-2.624212	-1.088640	2.647620
H	0.965873	-2.558826	0.838870
H	-0.429557	-2.172902	2.859791
H	5.321183	1.573005	-1.274362
H	1.413762	1.600390	0.511118
H	5.762057	3.781543	-0.326590
H	1.865678	3.819459	1.445696
H	4.043018	4.927695	1.035811
H	4.837116	-2.881355	1.023998
H	3.502802	-1.724159	1.029861
H	3.322748	-3.278321	0.186286

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	1.324736
O1	C11	1.461143
O2	N7	1.353952
O2	C20	1.420802
O3	C15	1.212477
N4	C15	1.363380
N4	H40	1.010983
N4	C16	1.389101
N5	C17	1.325501
N5	C16	1.329201
N6	C22	1.334416
N6	C30	1.447016
N6	N9	1.321886
N7	C18	1.274962
N8	C22	1.311304
N8	N10	1.330831
N9	N10	1.274843
C11	C12	1.521904
C11	C14	1.521347
C11	C13	1.521828
C12	H32	1.091013
C12	H33	1.089390
C12	H31	1.090999
C13	H36	1.090411
C13	H34	1.090983
C13	H35	1.087726
C14	H37	1.090980
C14	H39	1.090472
C14	H38	1.088088
C16	C21	1.393581
C17	C23	1.387368
C17	C20	1.503997
C18	C19	1.471905
C18	C22	1.473266
C19	C26	1.398379
C19	C25	1.394175
C20	H41	1.091205
C20	H42	1.091965
C21	C24	1.384013
C21	H43	1.076408
C23	H44	1.081540
C23	C24	1.384609
C24	H45	1.081971
C25	C27	1.387889
C25	H46	1.081430
C26	C28	1.383138
C26	H47	1.081541
C27	H48	1.081776
C27	C29	1.386497
C28	C29	1.390113
C28	H49	1.081901
C29	H50	1.081992
C30	H51	1.085426
C30	H52	1.085517
C30	H53	1.087014

Solvation input


CPCM Dielectric	-0.04904613Eh
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	-1384.99690023	Eh
Nuclear Repulsion	2769.69069673	Eh
Electronic Energy	-4154.68759695	Eh
One Electron Energy	-7388.56414165	Eh
Two Electron Energy	3233.87654469	Eh
Potential Energy	-2764.21263478	Eh
Kinetic Energy	1379.21573455	Eh
Virial Ratio	2.00419163
Dispersion correction	-0.025556266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.88859	36.63855	-2.25004
y	10.80251	-10.60110	0.20141
z	14.50616	-12.27577	2.23039
μ [Debye]			8.06911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99690023	Eh
Final Single Point Energy	-1385.02245649
CPCM Dielectric	-0.04904613	Eh
Nuclear Repulsion	2769.69069673	Eh
Dispersion correction	-0.025556266	Eh

Report data

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