picarbutrazox_Z_CONF268_water

Title:	picarbutrazox_Z_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400803
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_CONF268_water
O	-5.449710	0.852696	0.273999
O	1.707532	-1.626308	-1.497195
O	-4.634773	-0.083826	2.167945
N	-3.528863	-0.184867	0.170969
N	-1.608558	-1.108004	-0.579802
N	4.509054	-1.863216	-0.504619
N	1.805516	-0.327325	-1.129140
N	5.000403	-0.712215	-2.243033
N	5.572809	-2.414030	-1.063568
N	5.857340	-1.718565	-2.093739
C	-6.696264	1.367299	0.835938
C	-7.346688	2.051106	-0.357725
C	-7.577603	0.227427	1.325944
C	-6.419888	2.390992	1.927392
C	-4.560124	0.176652	0.986126
C	-2.382252	-0.903735	0.481647
C	-0.475738	-1.781584	-0.440833
C	3.006538	0.075354	-0.982426
C	3.225672	1.458400	-0.526325
C	0.341609	-1.973254	-1.688617
C	-2.042268	-1.360761	1.753415
C	4.154567	-0.809967	-1.245238
C	-0.053618	-2.291832	0.778275
C	-0.857940	-2.065097	1.882133
C	4.457898	2.089216	-0.693857
C	2.184759	2.159694	0.090849
C	4.640113	3.397545	-0.267809
C	2.373229	3.462156	0.516600
C	3.601724	4.087680	0.337795
C	3.884769	-2.440586	0.667060
H	-7.535170	1.346501	-1.169043
H	-6.725266	2.861867	-0.741089
H	-8.303071	2.478304	-0.058697
H	-7.715470	-0.525968	0.549347
H	-7.186857	-0.259478	2.216892
H	-8.561226	0.624633	1.576867
H	-5.730472	3.160932	1.578833
H	-6.017302	1.948314	2.835679
H	-7.355580	2.884179	2.191494
H	-3.595559	0.078921	-0.802824
H	0.364837	-3.023928	-1.980380
H	-0.088246	-1.399292	-2.511582
H	-2.664897	-1.181944	2.613240
H	0.868261	-2.850885	0.863755
H	-0.566929	-2.439738	2.854469
H	5.282291	1.575491	-1.168422
H	1.228919	1.679502	0.250534
H	5.600542	3.874602	-0.410773
H	1.560011	3.988871	0.998164
H	3.748251	5.105176	0.675357
H	3.253949	-3.278806	0.379931
H	4.659084	-2.784425	1.347341
H	3.287714	-1.684930	1.168516

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	1.324962
O1	C11	1.460989
O2	N7	1.353670
O2	C20	1.422238
O3	C15	1.212484
N4	C15	1.363333
N4	H40	1.011091
N4	C16	1.388528
N5	C17	1.325256
N5	C16	1.329286
N6	N9	1.321891
N6	C30	1.447729
N6	C22	1.335482
N7	C18	1.275198
N8	C22	1.311712
N8	N10	1.330177
N9	N10	1.275101
C11	C13	1.521898
C11	C12	1.521668
C11	C14	1.521711
C12	H32	1.091085
C12	H33	1.089305
C12	H31	1.090977
C13	H36	1.090068
C13	H34	1.090740
C13	H35	1.087910
C14	H37	1.090686
C14	H38	1.087669
C14	H39	1.090185
C16	C21	1.393505
C17	C23	1.387358
C17	C20	1.503914
C18	C19	1.472706
C18	C22	1.473375
C19	C26	1.398648
C19	C25	1.394409
C20	H41	1.090679
C20	H42	1.091549
C21	C24	1.383940
C21	H43	1.076541
C23	H44	1.081530
C23	C24	1.384502
C24	H45	1.081888
C25	C27	1.387964
C25	H46	1.081087
C26	C28	1.383182
C26	H47	1.081533
C27	H48	1.081872
C27	C29	1.386108
C28	C29	1.390126
C28	H49	1.081969
C29	H50	1.081996
C30	H52	1.086541
C30	H53	1.085794
C30	H51	1.087653

Solvation input


CPCM Dielectric	-0.04877169Eh
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	-1384.99701149	Eh
Nuclear Repulsion	2776.15462559	Eh
Electronic Energy	-4161.15163709	Eh
One Electron Energy	-7401.48662261	Eh
Two Electron Energy	3240.33498552	Eh
Potential Energy	-2764.20973664	Eh
Kinetic Energy	1379.21272515	Eh
Virial Ratio	2.00419390
Dispersion correction	-0.025551776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.16142	36.73787	-2.42356
y	11.69412	-11.33220	0.36192
z	13.00089	-10.95888	2.04201
μ [Debye]			8.10767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99701149	Eh
Final Single Point Energy	-1385.02256327
CPCM Dielectric	-0.04877169	Eh
Nuclear Repulsion	2776.15462559	Eh
Dispersion correction	-0.025551776	Eh

Report data

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