picarbutrazox_Z_CONF114_water

Title:	picarbutrazox_Z_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400841
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_CONF114_water
O	-5.752804	-0.241458	0.473161
O	1.417684	1.814229	-0.751500
O	-4.566273	-1.402396	2.010681
N	-3.614082	0.180829	0.666509
N	-1.581950	1.161331	0.512286
N	2.150125	-0.617921	-2.383269
N	2.556977	1.527113	-0.082216
N	3.521698	0.785491	-3.242115
N	2.099231	-0.761000	-3.696549
N	2.921039	0.076967	-4.195527
C	-7.050703	-0.859353	0.734081
C	-7.972272	-0.127471	-0.230624
C	-7.017425	-2.341875	0.393932
C	-7.498893	-0.604456	2.166379
C	-4.652417	-0.570144	1.133331
C	-2.306969	0.237041	1.133074
C	-0.318586	1.351917	0.874488
C	3.372229	0.813203	-0.755075
C	4.661514	0.438621	-0.155457
C	0.444543	2.399709	0.112373
C	-1.783479	-0.573011	2.140623
C	3.030089	0.346760	-2.109212
C	0.283034	0.624117	1.890842
C	-0.469605	-0.358210	2.513888
C	5.580700	-0.328664	-0.869483
C	4.975597	0.827279	1.150920
C	6.790970	-0.691961	-0.294542
C	6.180495	0.459255	1.719808
C	7.095853	-0.300126	0.998692
C	1.295161	-1.376257	-1.495541
H	-8.986174	-0.513569	-0.131626
H	-7.661268	-0.269118	-1.266686
H	-8.001213	0.942879	-0.021271
H	-6.415511	-2.925375	1.087567
H	-8.033502	-2.736055	0.432105
H	-6.640733	-2.503737	-0.617132
H	-6.930664	-1.171702	2.900201
H	-8.544276	-0.898786	2.265009
H	-7.432067	0.455695	2.416421
H	-3.819260	0.848169	-0.065050
H	-0.229727	2.948963	-0.542480
H	0.929446	3.107610	0.787784
H	-2.368486	-1.335843	2.624524
H	1.303242	0.819213	2.189464
H	-0.036375	-0.959010	3.302464
H	5.368060	-0.651809	-1.879501
H	4.274082	1.415972	1.725754
H	7.494842	-1.283431	-0.864453
H	6.407424	0.763733	2.732739
H	8.038024	-0.585997	1.447174
H	1.235339	-2.400241	-1.851006
H	1.722250	-1.376163	-0.497261
H	0.299751	-0.940463	-1.468256

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	1.324655
O1	C11	1.460964
O2	C20	1.426908
O2	N7	1.352171
O3	C15	1.212356
N4	C16	1.389024
N4	H40	1.011246
N4	C15	1.363827
N5	C16	1.328662
N5	C17	1.328007
N6	C22	1.334186
N6	C30	1.447100
N6	N9	1.322031
N7	C18	1.275556
N8	C22	1.310585
N8	N10	1.331087
N9	N10	1.275357
C11	C13	1.521407
C11	C14	1.522276
C11	C12	1.521708
C12	H31	1.089435
C12	H33	1.091016
C12	H32	1.090968
C13	H36	1.091030
C13	H35	1.090526
C13	H34	1.088073
C14	H38	1.090497
C14	H37	1.087726
C14	H39	1.091287
C16	C21	1.394769
C17	C23	1.387305
C17	C20	1.503680
C18	C22	1.472520
C18	C19	1.470411
C19	C26	1.398687
C19	C25	1.394081
C20	H42	1.091987
C20	H41	1.088647
C21	H43	1.076246
C21	C24	1.382654
C23	H44	1.080769
C23	C24	1.385503
C24	H45	1.081897
C25	C27	1.388271
C25	H46	1.081561
C26	C28	1.382337
C26	H47	1.081257
C27	C29	1.385259
C27	H48	1.081698
C28	H49	1.081773
C28	C29	1.390880
C29	H50	1.081917
C30	H53	1.086969
C30	H51	1.085577
C30	H52	1.085803

Solvation input


CPCM Dielectric	-0.04643248Eh
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	-1384.99640442	Eh
Nuclear Repulsion	2773.50386788	Eh
Electronic Energy	-4158.50027230	Eh
One Electron Energy	-7395.86553469	Eh
Two Electron Energy	3237.36526239	Eh
Potential Energy	-2764.21563308	Eh
Kinetic Energy	1379.21922866	Eh
Virial Ratio	2.00418873
Dispersion correction	-0.026054820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.11686	33.77376	-1.34311
y	-9.65360	8.79196	-0.86164
z	13.68508	-10.84223	2.84285
μ [Debye]			8.28648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99640442	Eh
Final Single Point Energy	-1385.02245924
CPCM Dielectric	-0.04643248	Eh
Nuclear Repulsion	2773.50386788	Eh
Dispersion correction	-0.026054820	Eh

Report data

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