valifenalate_CONF446_gas

Title:	valifenalate_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398608
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF446_gas
Cl	-6.234250	-1.005966	-0.824717
O	0.763023	-0.874941	-1.381189
O	4.682658	1.042337	-2.501935
O	-2.077132	-1.791556	4.041482
O	4.388876	2.153459	-0.555297
O	-0.689762	-0.127399	3.509573
N	0.337661	-0.513784	0.797925
N	2.747509	0.870877	-1.457507
C	1.815871	1.033097	-0.374061
C	1.018321	2.353347	-0.494790
C	-0.508383	-1.676926	0.919839
C	0.922921	-0.206182	-0.379155
C	0.273508	2.716391	0.784887
C	0.087018	2.362175	-1.699784
C	-0.488267	-2.220273	2.356652
C	-1.929697	-1.459034	0.444983
C	3.979039	1.423077	-1.427770
C	-2.618642	-0.276189	0.682852
C	-2.593980	-2.491780	-0.204806
C	-1.081630	-1.257861	3.354413
C	-3.941208	-0.130151	0.294612
C	-3.915615	-2.364422	-0.597558
C	6.023546	1.529962	-2.636456
C	-4.584783	-1.179387	-0.340477
C	6.026303	2.931839	-3.219296
C	6.745620	0.535058	-3.523972
C	-2.722635	-0.961215	5.001116
H	2.375670	1.069473	0.566981
H	1.786466	3.117356	-0.643909
H	-0.071331	-2.455673	0.290354
H	0.475749	0.069969	1.608042
H	-0.112558	3.733796	0.719195
H	0.922922	2.675275	1.661787
H	-0.581958	2.065608	0.966861
H	-0.742804	1.662771	-1.579620
H	0.612229	2.101271	-2.618225
H	-0.341613	3.355199	-1.839601
H	2.501378	0.216043	-2.183952
H	-1.021935	-3.169222	2.379577
H	0.547819	-2.416305	2.647552
H	-2.126635	0.553932	1.172278
H	-2.069000	-3.414505	-0.422120
H	-4.465610	0.796853	0.481041
H	-4.417739	-3.174705	-1.107487
H	6.497326	1.549114	-1.651446
H	7.051981	3.278584	-3.350693
H	5.521630	3.637325	-2.561393
H	5.539161	2.950720	-4.195364
H	6.293769	0.485782	-4.515633
H	7.787148	0.832575	-3.645554
H	6.732250	-0.465669	-3.092429
H	-3.486588	-1.579545	5.463063
H	-2.025563	-0.610619	5.761983
H	-3.190485	-0.098675	4.526810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.727803
O2	C12	1.215269
O3	C23	1.433128
O3	C17	1.339355
O4	C20	1.322089
O4	C27	1.423741
O5	C17	1.209394
O6	C20	1.206474
N7	H31	1.008030
N7	C12	1.350061
N7	C11	1.443452
N8	C9	1.438096
N8	H38	1.008519
N8	C17	1.349991
C9	H28	1.095563
C9	C12	1.527481
C9	C10	1.547166
C10	C13	1.524507
C10	H29	1.093615
C10	C14	1.522962
C11	C16	1.514298
C11	C15	1.536249
C11	H30	1.092572
C13	H33	1.091963
C13	H32	1.090172
C13	H34	1.090163
C14	H35	1.091884
C14	H37	1.090582
C14	H36	1.089702
C15	H39	1.088959
C15	C20	1.507927
C15	H40	1.093858
C16	C19	1.389267
C16	C18	1.389370
C18	C21	1.386087
C18	H41	1.081993
C19	H42	1.083629
C19	C22	1.384627
C21	H43	1.081244
C21	C24	1.385071
C22	C24	1.384985
C22	H44	1.081071
C23	H45	1.093197
C23	C25	1.518212
C23	C26	1.516216
C25	H46	1.090648
C25	H48	1.091042
C25	H47	1.088688
C26	H51	1.089891
C26	H50	1.089990
C26	H49	1.090866
C27	H53	1.089837
C27	H54	1.089874
C27	H52	1.085979

Total SCF energy

	Value	Units
Total Energy	-1686.33507561	Eh
Nuclear Repulsion	2710.38424833	Eh
Electronic Energy	-4396.71932394	Eh
One Electron Energy	-7696.14657545	Eh
Two Electron Energy	3299.42725150	Eh
Potential Energy	-3366.73983867	Eh
Kinetic Energy	1680.40476306	Eh
Virial Ratio	2.00352910
Dispersion correction	-0.029352117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.89139	-37.25296	-0.36156
y	17.05124	-17.81262	-0.76138
z	-3.29520	4.43383	1.13863
μ [Debye]			3.60085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33507561	Eh
Final Single Point Energy	-1686.36442773
Nuclear Repulsion	2710.38424833	Eh
Dispersion correction	-0.029352117	Eh

Report data

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