picarbutrazox_E_CONF135_water

Title:	picarbutrazox_E_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401245
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_CONF135_water
O	-4.347732	0.656039	-2.210163
O	2.860422	-0.510411	-0.628257
O	-3.538053	2.746480	-1.894166
N	-2.179849	0.922233	-2.100485
N	0.045230	0.538813	-2.036772
N	-0.007665	-2.239437	1.876549
N	1.884093	-1.016741	0.150503
N	1.315479	-1.906224	3.531129
N	-0.623654	-2.634779	2.979208
N	0.173678	-2.432223	3.953395
C	-5.768231	0.998546	-2.206314
C	-6.180816	1.590323	-0.866309
C	-6.104679	1.915869	-3.372809
C	-6.440031	-0.353209	-2.399472
C	-3.386821	1.554200	-2.053740
C	-0.910353	1.452615	-1.909032
C	1.310119	0.886341	-1.839646
C	2.232834	-1.222569	1.359668
C	3.557308	-0.919058	1.944183
C	2.337433	-0.206357	-1.921498
C	-0.635155	2.783709	-1.596619
C	1.204721	-1.783793	2.226681
C	1.688013	2.180828	-1.516910
C	0.689141	3.134098	-1.403192
C	4.334582	-1.943986	2.475995
C	4.036262	0.388826	1.952663
C	5.585674	-1.663541	3.005413
C	5.281946	0.666248	2.494538
C	6.060149	-0.359121	3.016318
C	-0.668264	-2.348778	0.591509
H	-7.268068	1.667698	-0.836839
H	-5.779606	2.586817	-0.695049
H	-5.875292	0.944812	-0.041507
H	-5.743292	1.500935	-4.314874
H	-7.188614	2.007204	-3.448506
H	-5.700904	2.919425	-3.256983
H	-6.193681	-1.040815	-1.589115
H	-6.148096	-0.813661	-3.344521
H	-7.522010	-0.226464	-2.410743
H	-2.185751	-0.077872	-2.250660
H	1.915125	-1.100740	-2.382883
H	3.205122	0.110752	-2.499208
H	-1.411892	3.522874	-1.500218
H	2.728752	2.433671	-1.365631
H	0.936562	4.158758	-1.159657
H	3.966219	-2.962071	2.470165
H	3.432759	1.192588	1.549842
H	6.188386	-2.465182	3.411307
H	5.646081	1.685027	2.506441
H	7.034280	-0.140687	3.433813
H	-0.869766	-1.364962	0.178495
H	-0.053011	-2.913226	-0.102341
H	-1.605358	-2.872213	0.750227

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	1.461213
O1	C15	1.324580
O2	C20	1.427739
O2	N7	1.347611
O3	C15	1.212381
N4	H40	1.011334
N4	C15	1.363213
N4	C16	1.389093
N5	C17	1.326491
N5	C16	1.328341
N6	C22	1.341672
N6	C30	1.449025
N6	N9	1.323478
N7	C18	1.275173
N8	N10	1.326157
N8	C22	1.314854
N9	N10	1.275072
C11	C13	1.521640
C11	C12	1.521854
C11	C14	1.521797
C12	H32	1.087796
C12	H31	1.090400
C12	H33	1.091021
C13	H36	1.087922
C13	H35	1.090407
C13	H34	1.090989
C14	H37	1.090949
C14	H39	1.089436
C14	H38	1.091036
C16	C21	1.394685
C17	C20	1.502020
C17	C23	1.386600
C18	C19	1.479192
C18	C22	1.457292
C19	C25	1.391925
C19	C26	1.392849
C20	H42	1.089583
C20	H41	1.091394
C21	H43	1.076559
C21	C24	1.383454
C23	H44	1.081643
C23	C24	1.385424
C24	H45	1.081875
C25	H46	1.082692
C25	C27	1.387142
C26	C28	1.386478
C26	H47	1.082827
C27	C29	1.388077
C27	H48	1.081961
C28	H49	1.081964
C28	C29	1.388969
C29	H50	1.082103
C30	H52	1.085618
C30	H51	1.085853
C30	H53	1.085044

Solvation input


CPCM Dielectric	-0.04851078Eh
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	-1384.99578819	Eh
Nuclear Repulsion	2822.49257697	Eh
Electronic Energy	-4207.48836516	Eh
One Electron Energy	-7494.57781728	Eh
Two Electron Energy	3287.08945213	Eh
Potential Energy	-2764.22205500	Eh
Kinetic Energy	1379.22626682	Eh
Virial Ratio	2.00418316
Dispersion correction	-0.025721615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70433	26.81802	0.11369
y	7.49906	-7.19814	0.30092
z	-15.87838	12.85769	-3.02069
μ [Debye]			7.72139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99578819	Eh
Final Single Point Energy	-1385.0215098
CPCM Dielectric	-0.04851078	Eh
Nuclear Repulsion	2822.49257697	Eh
Dispersion correction	-0.025721615	Eh

Report data

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