picarbutrazox_Z_CONF354_water

Title:	picarbutrazox_Z_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400782
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_CONF354_water
O	-6.153307	0.447996	1.281776
O	1.698133	0.021436	0.194077
O	-5.686106	-1.574975	0.380287
N	-4.060766	-0.056789	0.907404
N	-1.806596	0.015765	0.799260
N	3.298876	-0.833682	-2.182150
N	2.717903	0.873067	0.433004
N	4.506033	-1.783507	-0.689384
N	3.577793	-2.053403	-2.608393
N	4.298968	-2.606620	-1.714272
C	-7.609205	0.328304	1.291236
C	-8.049091	1.651262	1.901463
C	-8.149196	0.208649	-0.126637
C	-8.055923	-0.823971	2.178938
C	-5.348835	-0.495253	0.816093
C	-2.889429	-0.703289	0.536916
C	-0.607197	-0.467523	0.497504
C	3.798723	0.542566	-0.160213
C	4.983787	1.402806	-0.018558
C	0.525806	0.441411	0.873127
C	-2.824781	-1.963042	-0.060012
C	3.871203	-0.675324	-0.986788
C	-0.430372	-1.711311	-0.086732
C	-1.570000	-2.452845	-0.365754
C	4.879000	2.653655	0.599256
C	6.226031	0.993934	-0.502427
C	5.991694	3.463023	0.735099
C	7.340634	1.808721	-0.359245
C	7.229354	3.043364	0.259677
C	2.427675	0.050307	-2.926051
H	-7.658863	1.775150	2.912716
H	-9.136546	1.684804	1.957795
H	-7.720130	2.498441	1.297829
H	-7.764289	1.007543	-0.762130
H	-7.918940	-0.747656	-0.591878
H	-9.234900	0.305617	-0.099794
H	-7.833048	-1.800955	1.755501
H	-9.136507	-0.765779	2.313269
H	-7.599026	-0.758946	3.167442
H	-3.914597	0.862219	1.302684
H	0.275487	1.469897	0.602601
H	0.682754	0.407680	1.956288
H	-3.705516	-2.540530	-0.282858
H	0.548180	-2.106973	-0.313075
H	-1.479755	-3.427046	-0.827716
H	3.923117	2.999948	0.967122
H	6.344165	0.035717	-0.989322
H	5.892602	4.429619	1.210909
H	8.297213	1.471716	-0.735548
H	8.097940	3.679228	0.368206
H	2.647641	-0.046114	-3.984496
H	1.387354	-0.207366	-2.743059
H	2.609847	1.076471	-2.621693

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	1.460840
O1	C15	1.324294
O2	C20	1.418393
O2	N7	1.349923
O3	C15	1.212220
N4	H40	1.011033
N4	C15	1.363712
N4	C16	1.388256
N5	C17	1.327849
N5	C16	1.326043
N6	N9	1.321816
N6	C30	1.447003
N6	C22	1.334738
N7	C18	1.276444
N8	C22	1.311308
N8	N10	1.330709
N9	N10	1.274988
C11	C12	1.521872
C11	C13	1.521930
C11	C14	1.521614
C12	H33	1.091009
C12	H32	1.089430
C12	H31	1.090990
C13	H36	1.090356
C13	H34	1.090980
C13	H35	1.088111
C14	H39	1.090928
C14	H38	1.090455
C14	H37	1.087874
C16	C21	1.395521
C17	C23	1.385499
C17	C20	1.500316
C18	C19	1.471209
C18	C22	1.473681
C19	C26	1.394445
C19	C25	1.399035
C20	H41	1.092533
C20	H42	1.094992
C21	C24	1.381253
C21	H43	1.076498
C23	C24	1.387976
C23	H44	1.079511
C24	H45	1.081952
C25	C27	1.382613
C25	H46	1.081183
C26	C28	1.388063
C26	H47	1.081297
C27	H48	1.081907
C27	C29	1.390662
C28	C29	1.385565
C28	H49	1.081767
C29	H50	1.081916
C30	H51	1.085351
C30	H52	1.087267
C30	H53	1.085741

Solvation input


CPCM Dielectric	-0.04525530Eh
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	-1384.99742087	Eh
Nuclear Repulsion	2701.91264198	Eh
Electronic Energy	-4086.91006285	Eh
One Electron Energy	-7252.94783282	Eh
Two Electron Energy	3166.03776997	Eh
Potential Energy	-2764.20199514	Eh
Kinetic Energy	1379.20457426	Eh
Virial Ratio	2.00420014
Dispersion correction	-0.024609170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.40346	37.87286	-1.53061
y	11.02535	-7.71260	3.31276
z	4.75675	-5.06548	-0.30873
μ [Debye]			9.30883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99742087	Eh
Final Single Point Energy	-1385.02203004
CPCM Dielectric	-0.0452553	Eh
Nuclear Repulsion	2701.91264198	Eh
Dispersion correction	-0.024609170	Eh

Report data

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