picarbutrazox_Z_CONF313_water

Title:	picarbutrazox_Z_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400792
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_CONF313_water
O	-4.529170	0.983091	1.862210
O	2.231365	-1.944822	0.396902
O	-4.919733	-0.360107	0.082073
N	-2.906904	-0.304344	1.161915
N	-0.978756	-1.479082	1.039376
N	3.471400	-1.187139	-2.324504
N	2.203985	-0.600849	0.553676
N	5.157522	-1.021839	-1.013818
N	4.493173	-1.787379	-2.910455
N	5.490490	-1.678785	-2.123261
C	-5.859397	1.581238	1.948880
C	-6.179500	2.376287	0.691944
C	-6.912481	0.522508	2.241978
C	-5.727562	2.522055	3.137410
C	-4.201058	0.073727	0.956397
C	-2.159166	-1.250722	0.473814
C	-0.152326	-2.358281	0.486235
C	3.031490	0.011840	-0.198525
C	3.096897	1.479796	-0.137266
C	1.183219	-2.557623	1.146054
C	-2.569534	-1.895731	-0.693220
C	3.888849	-0.721011	-1.146473
C	-0.471385	-3.060353	-0.666388
C	-1.700979	-2.813360	-1.255293
C	4.183773	2.167112	-0.675921
C	2.063207	2.205659	0.462098
C	4.243806	3.551703	-0.603486
C	2.126873	3.585658	0.528308
C	3.218564	4.264335	-0.001752
C	2.144881	-1.163257	-2.902661
H	-5.391970	3.098025	0.470922
H	-7.101074	2.935791	0.855257
H	-6.331593	1.747442	-0.182584
H	-7.092776	-0.143936	1.401288
H	-6.637548	-0.077304	3.110712
H	-7.855650	1.019179	2.471894
H	-6.673180	3.037204	3.303128
H	-4.961304	3.279479	2.965791
H	-5.479338	1.979738	4.050985
H	-2.430260	0.099280	1.957051
H	1.175197	-2.175611	2.167755
H	1.445506	-3.614946	1.170369
H	-3.524118	-1.697863	-1.150239
H	0.218911	-3.780619	-1.084527
H	-1.991485	-3.337392	-2.156192
H	4.999203	1.631910	-1.143660
H	1.202111	1.689236	0.864410
H	5.096964	4.070681	-1.019508
H	1.317697	4.136448	0.989090
H	3.264640	5.343987	0.050286
H	1.547676	-1.982519	-2.509136
H	1.665526	-0.217258	-2.667224
H	2.231600	-1.259316	-3.979910

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	C11	1.461094
O1	C15	1.324801
O2	N7	1.353363
O2	C20	1.426662
O3	C15	1.212084
N4	H40	1.011110
N4	C16	1.388606
N4	C15	1.363822
N5	C16	1.328675
N5	C17	1.327382
N6	C22	1.333903
N6	N9	1.321986
N6	C30	1.447235
N7	C18	1.275131
N8	C22	1.310582
N8	N10	1.331657
N9	N10	1.275189
C11	C13	1.521776
C11	C12	1.521334
C11	C14	1.521552
C12	H32	1.090419
C12	H33	1.087832
C12	H31	1.090853
C13	H36	1.090464
C13	H35	1.090899
C13	H34	1.087848
C14	H38	1.091007
C14	H39	1.091028
C14	H37	1.089511
C16	C21	1.395137
C17	C23	1.386811
C17	C20	1.502923
C18	C19	1.470689
C18	C22	1.473343
C19	C25	1.394221
C19	C26	1.398081
C20	H41	1.090812
C20	H42	1.089641
C21	H43	1.076684
C21	C24	1.382880
C23	H44	1.081726
C23	C24	1.385538
C24	H45	1.081953
C25	C27	1.387783
C25	H46	1.081733
C26	C28	1.383053
C26	H47	1.081681
C27	C29	1.386019
C27	H48	1.081800
C28	C29	1.390451
C28	H49	1.081876
C29	H50	1.081887
C30	H52	1.086336
C30	H53	1.084994
C30	H51	1.087523

Solvation input


CPCM Dielectric	-0.04888891Eh
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	-1384.99703991	Eh
Nuclear Repulsion	2807.59549612	Eh
Electronic Energy	-4192.59253604	Eh
One Electron Energy	-7464.28593998	Eh
Two Electron Energy	3271.69340394	Eh
Potential Energy	-2764.21361303	Eh
Kinetic Energy	1379.21657312	Eh
Virial Ratio	2.00419112
Dispersion correction	-0.025741625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.70937	35.45921	-3.25016
y	15.57661	-14.20804	1.36857
z	8.56669	-8.39770	0.16900
μ [Debye]			8.97405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99703991	Eh
Final Single Point Energy	-1385.02278154
CPCM Dielectric	-0.04888891	Eh
Nuclear Repulsion	2807.59549612	Eh
Dispersion correction	-0.025741625	Eh

Report data

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