picarbutrazox_E_CONF244_water

Title:	picarbutrazox_E_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401209
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_CONF244_water
O	-3.062159	1.195545	-1.015122
O	2.978038	-0.912079	-0.800688
O	-2.279885	3.322682	-0.992238
N	-0.911937	1.503118	-1.192028
N	1.301652	1.107345	-1.153598
N	2.171460	-1.264545	3.315860
N	2.794703	-1.007731	0.537813
N	0.759118	-2.798472	2.817165
N	1.693536	-1.761878	4.444313
N	0.854554	-2.671287	4.132920
C	-4.484743	1.497477	-0.891620
C	-4.774702	2.235900	0.406969
C	-4.977257	2.262774	-2.110839
C	-5.116642	0.113253	-0.852297
C	-2.116806	2.122940	-1.058244
C	0.365396	2.047370	-1.180995
C	2.577914	1.449788	-1.123662
C	1.798452	-1.731767	0.870660
C	0.826424	-2.361343	-0.050218
C	3.580921	0.323720	-1.128227
C	0.671135	3.405774	-1.206801
C	1.586721	-1.916422	2.301105
C	2.992771	2.773364	-1.124047
C	2.012566	3.751441	-1.176079
C	1.211460	-3.325699	-0.974561
C	-0.499954	-1.937372	-0.003837
C	0.272974	-3.857903	-1.848108
C	-1.429809	-2.454770	-0.892142
C	-1.043447	-3.419063	-1.814480
C	3.148864	-0.195489	3.337922
H	-4.330778	1.720189	1.259744
H	-5.853523	2.260554	0.563806
H	-4.423505	3.265378	0.400584
H	-6.064961	2.329496	-2.071265
H	-4.590507	3.278839	-2.159710
H	-4.712929	1.744291	-3.033642
H	-4.901513	-0.451030	-1.761010
H	-6.198701	0.206567	-0.766229
H	-4.762307	-0.461901	0.004706
H	-0.916313	0.491245	-1.201620
H	3.986874	0.194051	-2.133521
H	4.416659	0.543950	-0.458513
H	-0.088945	4.167797	-1.250452
H	4.043286	3.028781	-1.088101
H	2.289416	4.797284	-1.190400
H	2.236399	-3.671402	-1.008129
H	-0.803173	-1.188581	0.717660
H	0.574460	-4.613124	-2.561651
H	-2.453911	-2.105301	-0.860006
H	-1.768400	-3.829288	-2.505231
H	3.263537	0.121421	4.369156
H	4.103613	-0.543881	2.956397
H	2.801675	0.641917	2.740427

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	1.459507
O1	C15	1.324996
O2	N7	1.354380
O2	C20	1.413488
O3	C15	1.212573
N4	C16	1.388493
N4	C15	1.361538
N4	H40	1.011928
N5	C16	1.327017
N5	C17	1.321744
N6	C30	1.448684
N6	N9	1.322557
N6	C22	1.340370
N7	C18	1.275747
N8	N10	1.325328
N8	C22	1.315012
N9	N10	1.275884
C11	C12	1.521735
C11	C13	1.521428
C11	C14	1.522143
C12	H33	1.087752
C12	H32	1.090440
C12	H31	1.090987
C13	H35	1.088279
C13	H34	1.090467
C13	H36	1.090990
C14	H38	1.089480
C14	H39	1.091242
C14	H37	1.091080
C16	C21	1.392625
C17	C23	1.387069
C17	C20	1.508003
C18	C22	1.457772
C18	C19	1.479602
C19	C25	1.390196
C19	C26	1.393263
C20	H41	1.091892
C20	H42	1.093378
C21	C24	1.385593
C21	H43	1.077175
C23	H44	1.081717
C23	C24	1.385693
C24	H45	1.081961
C25	H46	1.082191
C25	C27	1.388194
C26	C28	1.386152
C26	H47	1.083138
C27	C29	1.388047
C27	H48	1.081849
C28	H49	1.082565
C28	C29	1.389188
C29	H50	1.082118
C30	H51	1.084908
C30	H53	1.085721
C30	H52	1.085580

Solvation input


CPCM Dielectric	-0.05028509Eh
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	-1384.99409439	Eh
Nuclear Repulsion	2947.46837028	Eh
Electronic Energy	-4332.46246467	Eh
One Electron Energy	-7745.03558243	Eh
Two Electron Energy	3412.57311776	Eh
Potential Energy	-2764.21907940	Eh
Kinetic Energy	1379.22498501	Eh
Virial Ratio	2.00418286
Dispersion correction	-0.028284332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.61909	24.78004	1.16095
y	12.12695	-10.48619	1.64077
z	-10.23644	8.29503	-1.94141
μ [Debye]			7.10295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99409439	Eh
Final Single Point Energy	-1385.02237872
CPCM Dielectric	-0.05028509	Eh
Nuclear Repulsion	2947.46837028	Eh
Dispersion correction	-0.028284332	Eh

Report data

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