picarbutrazox_Z_CONF320_water

Title:	picarbutrazox_Z_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400790
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_CONF320_water
O	-4.532348	0.910019	1.863523
O	2.238944	-1.958416	0.404132
O	-4.908695	-0.394881	0.053210
N	-2.901501	-0.354504	1.144729
N	-0.976039	-1.531069	1.016583
N	3.427302	-1.078456	-2.338899
N	2.202452	-0.619730	0.601829
N	5.097868	-1.070107	-0.996753
N	4.426285	-1.701455	-2.940258
N	5.414686	-1.686047	-2.134616
C	-5.865112	1.500177	1.958194
C	-5.739574	2.417886	3.165719
C	-6.185817	2.317919	0.715960
C	-6.912958	0.430350	2.228740
C	-4.196229	0.021173	0.941478
C	-2.142090	-1.275033	0.434657
C	-0.137518	-2.386103	0.444783
C	3.010889	0.016315	-0.151867
C	3.085566	1.480657	-0.057396
C	1.187079	-2.604287	1.118711
C	-2.525989	-1.866589	-0.768810
C	3.848638	-0.697444	-1.131894
C	-0.430453	-3.037356	-0.743857
C	-1.645764	-2.761620	-1.349605
C	4.143928	2.172696	-0.643962
C	2.097127	2.199704	0.621433
C	4.222324	3.553916	-0.539949
C	2.178514	3.576512	0.718546
C	3.243395	4.259103	0.141470
C	2.113380	-0.959378	-2.934159
H	-5.489256	1.858648	4.068479
H	-6.688246	2.924076	3.340276
H	-4.977266	3.182779	3.010347
H	-5.379442	3.015035	0.484643
H	-6.377370	1.703395	-0.160874
H	-7.083785	2.906883	0.903997
H	-7.851583	0.916486	2.495901
H	-6.621796	-0.202610	3.068091
H	-7.108378	-0.202908	1.366119
H	-2.433828	0.025619	1.956525
H	1.162239	-2.259817	2.153167
H	1.456916	-3.659676	1.107965
H	-3.467804	-1.645336	-1.241638
H	0.268944	-3.738934	-1.178312
H	-1.914905	-3.243678	-2.280053
H	4.923940	1.644117	-1.175291
H	1.256814	1.682684	1.063993
H	5.054027	4.075448	-0.993687
H	1.404703	4.121448	1.242501
H	3.304378	5.335851	0.220216
H	2.216266	-0.940417	-4.013351
H	1.488964	-1.799581	-2.640866
H	1.650950	-0.033416	-2.606636

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	1.460654
O1	C15	1.324081
O2	N7	1.353697
O2	C20	1.426251
O3	C15	1.212324
N4	H40	1.011051
N4	C16	1.388626
N4	C15	1.363365
N5	C16	1.328107
N5	C17	1.327085
N6	C22	1.334000
N6	N9	1.322016
N6	C30	1.447379
N7	C18	1.275218
N8	C22	1.310617
N8	N10	1.332099
N9	N10	1.275238
C11	C14	1.521744
C11	C13	1.521413
C11	C12	1.521863
C12	H33	1.091016
C12	H31	1.091046
C12	H32	1.089347
C13	H36	1.090222
C13	H35	1.087736
C13	H34	1.090742
C14	H37	1.090284
C14	H38	1.090836
C14	H39	1.087805
C16	C21	1.394866
C17	C23	1.386653
C17	C20	1.502112
C18	C19	1.469285
C18	C22	1.473678
C19	C25	1.393954
C19	C26	1.398159
C20	H41	1.090585
C20	H42	1.089391
C21	H43	1.076817
C21	C24	1.383185
C23	H44	1.081720
C23	C24	1.385620
C24	H45	1.081920
C25	C27	1.387348
C25	H46	1.081723
C26	C28	1.382626
C26	H47	1.081339
C27	C29	1.385613
C27	H48	1.081482
C28	C29	1.390294
C28	H49	1.081789
C29	H50	1.081345
C30	H53	1.085596
C30	H51	1.084251
C30	H52	1.087133

Solvation input


CPCM Dielectric	-0.04964014Eh
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	-1384.99718860	Eh
Nuclear Repulsion	2811.17642880	Eh
Electronic Energy	-4196.17361740	Eh
One Electron Energy	-7471.45451020	Eh
Two Electron Energy	3275.28089280	Eh
Potential Energy	-2764.22947661	Eh
Kinetic Energy	1379.23228801	Eh
Virial Ratio	2.00417979
Dispersion correction	-0.025831765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.52182	35.33521	-3.18661
y	15.66565	-14.10784	1.55780
z	8.59306	-8.44248	0.15059
μ [Debye]			9.02389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9971886	Eh
Final Single Point Energy	-1385.02302037
CPCM Dielectric	-0.04964014	Eh
Nuclear Repulsion	2811.1764288	Eh
Dispersion correction	-0.025831765	Eh

Report data

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