picarbutrazox_Z_CONF122_water

Title:	picarbutrazox_Z_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400839
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_CONF122_water
O	-3.995705	0.522870	0.533548
O	1.950950	-1.986255	-1.076796
O	-3.799864	-0.673172	2.443927
N	-2.333459	-0.891042	0.707032
N	-0.433411	-2.060579	0.339338
N	1.266019	0.430849	-2.871545
N	2.446760	-1.029765	-0.256435
N	3.358510	0.171389	-3.252240
N	1.448819	0.511540	-4.178581
N	2.696498	0.356815	-4.392416
C	-5.186554	1.282074	0.913919
C	-4.888845	2.184452	2.102219
C	-5.459261	2.127052	-0.321249
C	-6.366417	0.356120	1.173015
C	-3.424713	-0.364904	1.333396
C	-1.417934	-1.815674	1.194200
C	0.536615	-2.897464	0.681652
C	2.687115	0.069453	-0.855732
C	3.196188	1.209494	-0.078628
C	1.618198	-3.145636	-0.334035
C	-1.496864	-2.438681	2.441134
C	2.454576	0.217736	-2.303941
C	0.563066	-3.550670	1.902060
C	-0.484501	-3.316398	2.779996
C	3.757676	2.313391	-0.718883
C	3.123809	1.200504	1.317931
C	4.250191	3.379234	0.021129
C	3.611743	2.267430	2.050010
C	4.180765	3.360259	1.405281
C	-0.041261	0.553017	-2.257805
H	-5.733752	2.856304	2.255737
H	-4.008294	2.800759	1.916314
H	-4.738451	1.634399	3.028701
H	-4.620509	2.786230	-0.549573
H	-5.659834	1.505669	-1.195270
H	-6.335392	2.751106	-0.149033
H	-7.271095	0.958049	1.263252
H	-6.266601	-0.219091	2.090602
H	-6.514066	-0.334925	0.341884
H	-2.112689	-0.536818	-0.214527
H	2.504976	-3.564527	0.147728
H	1.275698	-3.863861	-1.081281
H	-2.304239	-2.250096	3.127152
H	1.376537	-4.215786	2.157529
H	-0.510568	-3.810043	3.742424
H	3.829527	2.350318	-1.797545
H	2.675135	0.361573	1.832291
H	4.689677	4.224842	-0.490883
H	3.543579	2.248935	3.129640
H	4.562215	4.193162	1.981021
H	-0.084814	1.448592	-1.642385
H	-0.783069	0.620887	-3.047001
H	-0.242770	-0.324630	-1.649182

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	1.462598
O1	C15	1.324361
O2	C20	1.416539
O2	N7	1.354139
O3	C15	1.212042
N4	C15	1.363814
N4	C16	1.389411
N4	H40	1.011674
N5	C16	1.326670
N5	C17	1.326087
N6	C30	1.449339
N6	N9	1.322222
N6	C22	1.334264
N7	C18	1.274836
N8	N10	1.331407
N8	C22	1.310922
N9	N10	1.275291
C11	C14	1.522038
C11	C12	1.521504
C11	C13	1.521183
C12	H32	1.090764
C12	H33	1.087909
C12	H31	1.090331
C13	H34	1.090941
C13	H36	1.089361
C13	H35	1.090990
C14	H37	1.090369
C14	H39	1.090927
C14	H38	1.087565
C16	C21	1.396142
C17	C20	1.504337
C17	C23	1.384476
C18	C22	1.474236
C18	C19	1.470626
C19	C25	1.394196
C19	C26	1.398462
C20	H41	1.092676
C20	H42	1.091572
C21	C24	1.382061
C21	H43	1.076122
C23	H44	1.081378
C23	C24	1.386741
C24	H45	1.081958
C25	C27	1.387880
C25	H46	1.081683
C26	C28	1.382878
C26	H47	1.081517
C27	C29	1.386022
C27	H48	1.081830
C28	C29	1.390589
C28	H49	1.081938
C29	H50	1.081993
C30	H51	1.087517
C30	H52	1.085226
C30	H53	1.086873

Solvation input


CPCM Dielectric	-0.04852201Eh
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	-1384.99687944	Eh
Nuclear Repulsion	2870.66663778	Eh
Electronic Energy	-4255.66351721	Eh
One Electron Energy	-7590.45217527	Eh
Two Electron Energy	3334.78865806	Eh
Potential Energy	-2764.21173569	Eh
Kinetic Energy	1379.21485625	Eh
Virial Ratio	2.00419226
Dispersion correction	-0.026254547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.08563	28.94639	-2.13924
y	12.00595	-11.43858	0.56737
z	14.18587	-11.87789	2.30798
μ [Debye]			8.12780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99687944	Eh
Final Single Point Energy	-1385.02313398
CPCM Dielectric	-0.04852201	Eh
Nuclear Repulsion	2870.66663778	Eh
Dispersion correction	-0.026254547	Eh

Report data

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