picarbutrazox_E_CONF243_water

Title:	picarbutrazox_E_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401210
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_CONF243_water
O	-2.548882	2.263400	0.230145
O	3.141863	-0.570311	-0.359348
O	-2.626500	2.491580	-2.023381
N	-0.756331	1.785245	-0.917107
N	1.201121	0.828581	-1.480080
N	0.916767	-4.112497	0.155574
N	2.469713	-1.740974	-0.249358
N	0.435550	-3.411312	2.122541
N	0.226718	-5.059190	0.768783
N	-0.053273	-4.628818	1.936388
C	-3.906811	2.707500	0.530710
C	-3.988987	2.533778	2.040412
C	-4.079293	4.173200	0.164417
C	-4.937521	1.816812	-0.147379
C	-2.047832	2.211198	-0.995237
C	0.114441	1.434431	-1.941133
C	2.128911	0.409111	-2.322306
C	1.738020	-1.817318	0.793334
C	1.500425	-0.738348	1.777448
C	3.348495	-0.238789	-1.717009
C	-0.083521	1.682678	-3.296611
C	1.046805	-3.083879	1.005542
C	2.020069	0.580936	-3.694528
C	0.896748	1.238391	-4.169816
C	2.534453	-0.183457	2.523428
C	0.205119	-0.242724	1.915621
C	2.271765	0.861028	3.399478
C	-0.050036	0.812346	2.777911
C	0.984497	1.365132	3.522408
C	1.372016	-4.301896	-1.206467
H	-4.969015	2.852674	2.393074
H	-3.237885	3.135443	2.553902
H	-3.854998	1.490267	2.329399
H	-4.040275	4.349609	-0.908682
H	-5.052663	4.515086	0.516568
H	-3.319638	4.789935	0.646404
H	-4.733120	0.762819	0.045248
H	-4.994846	1.970072	-1.222494
H	-5.920848	2.040490	0.267178
H	-0.408390	1.548814	0.003488
H	3.651082	-1.116119	-2.295176
H	4.182436	0.466024	-1.725050
H	-0.953402	2.198176	-3.668006
H	2.787803	0.218354	-4.364773
H	0.775684	1.408011	-5.231517
H	3.541685	-0.568710	2.433941
H	-0.603867	-0.670373	1.335731
H	3.078506	1.284953	3.982832
H	-1.056604	1.199788	2.868351
H	0.786688	2.185752	4.199309
H	1.012013	-3.495825	-1.838099
H	2.455898	-4.338225	-1.244963
H	0.965249	-5.243714	-1.558297

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	1.324891
O1	C11	1.459978
O2	C20	1.412744
O2	N7	1.354376
O3	C15	1.212663
N4	H40	1.012155
N4	C16	1.389224
N4	C15	1.362173
N5	C17	1.321399
N5	C16	1.326837
N6	N9	1.322279
N6	C22	1.340675
N6	C30	1.448544
N7	C18	1.276092
N8	C22	1.314736
N8	N10	1.325112
N9	N10	1.275506
C11	C12	1.521884
C11	C13	1.520591
C11	C14	1.521674
C12	H31	1.089275
C12	H32	1.090792
C12	H33	1.091046
C13	H35	1.090113
C13	H34	1.088202
C13	H36	1.090756
C14	H39	1.090331
C14	H37	1.090773
C14	H38	1.087496
C16	C21	1.392170
C17	C20	1.507828
C17	C23	1.387214
C18	C19	1.479563
C18	C22	1.458419
C19	C25	1.390541
C19	C26	1.393755
C20	H42	1.091917
C20	H41	1.093409
C21	H43	1.077203
C21	C24	1.385931
C23	C24	1.385639
C23	H44	1.081716
C24	H45	1.081960
C25	C27	1.388315
C25	H46	1.082102
C26	C28	1.386298
C26	H47	1.083335
C27	H48	1.082056
C27	C29	1.387909
C28	H49	1.082345
C28	C29	1.389283
C29	H50	1.082008
C30	H52	1.085174
C30	H51	1.085501
C30	H53	1.084557

Solvation input


CPCM Dielectric	-0.04986610Eh
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	-1384.99345059	Eh
Nuclear Repulsion	2951.72603321	Eh
Electronic Energy	-4336.71948380	Eh
One Electron Energy	-7753.58955539	Eh
Two Electron Energy	3416.87007159	Eh
Potential Energy	-2764.22245336	Eh
Kinetic Energy	1379.22900276	Eh
Virial Ratio	2.00417947
Dispersion correction	-0.028522335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.86927	21.07188	1.20261
y	19.97501	-18.37900	1.59601
z	-0.96490	-0.92479	-1.88969
μ [Debye]			6.99085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99345059	Eh
Final Single Point Energy	-1385.02197293
CPCM Dielectric	-0.0498661	Eh
Nuclear Repulsion	2951.72603321	Eh
Dispersion correction	-0.028522335	Eh

Report data

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