valifenalate_CONF15_gas

Title:	valifenalate_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398654
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_CONF15_gas
Cl	-6.426811	1.297246	-0.589893
O	1.055796	-2.760878	0.277936
O	2.861058	2.038926	-0.766012
O	0.758304	-1.653277	3.258580
O	1.048742	1.309518	-1.888480
O	1.960574	-0.173241	2.089809
N	-0.105520	-0.911944	-0.309206
N	2.620198	-0.131582	-1.093577
C	1.947805	-1.352353	-1.493346
C	2.958648	-2.451020	-1.840276
C	-1.008168	-0.913688	0.817271
C	0.933019	-1.771643	-0.415789
C	4.012973	-2.684513	-0.759907
C	3.628633	-2.141578	-3.175695
C	-0.438751	-0.087945	1.994339
C	-2.360232	-0.367782	0.429087
C	2.086621	1.093491	-1.291300
C	-2.486134	0.846716	-0.239624
C	-3.516786	-1.052652	0.777400
C	0.899197	-0.615598	2.443049
C	-3.731147	1.361282	-0.558543
C	-4.771503	-0.548414	0.472046
C	2.372965	3.389032	-0.758919
C	-4.870343	0.659172	-0.197487
C	3.593679	4.278172	-0.640731
C	1.398633	3.586394	0.389455
C	1.940760	-2.354247	3.618749
H	1.382992	-1.120049	-2.401059
H	2.382418	-3.373779	-1.948545
H	-1.125717	-1.947838	1.145011
H	-0.110743	-0.111747	-0.927482
H	4.722151	-1.855301	-0.700215
H	4.599392	-3.571866	-0.999365
H	3.571178	-2.838783	0.221995
H	4.330114	-2.930834	-3.448585
H	4.187382	-1.205567	-3.130516
H	2.900545	-2.055110	-3.983828
H	3.319184	-0.205316	-0.370706
H	-0.316812	0.950517	1.682588
H	-1.154697	-0.113282	2.817717
H	-1.608987	1.414437	-0.530468
H	-3.442695	-2.000638	1.296056
H	-3.814851	2.301789	-1.084949
H	-5.663343	-1.093312	0.748512
H	1.867037	3.590496	-1.706090
H	4.124045	4.105089	0.296460
H	3.291835	5.325097	-0.666635
H	4.287609	4.110307	-1.463900
H	1.078906	4.627810	0.434214
H	0.504302	2.976487	0.265220
H	1.861184	3.330259	1.343293
H	2.638871	-1.716294	4.161364
H	1.620474	-3.169933	4.261211
H	2.435446	-2.761114	2.737356

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	1.727343
O2	C12	1.214461
O3	C23	1.435643
O3	C17	1.330236
O4	C20	1.327298
O4	C27	1.421015
O5	C17	1.216752
O6	C20	1.202905
N7	C12	1.352407
N7	C11	1.443512
N7	H31	1.011241
N8	C17	1.350779
N8	H38	1.008246
N8	C9	1.449900
C9	C10	1.532721
C9	C12	1.538416
C9	H28	1.094039
C10	C14	1.525771
C10	H29	1.093274
C10	C13	1.527520
C11	H30	1.091191
C11	C16	1.508899
C11	C15	1.546472
C13	H33	1.090240
C13	H34	1.087710
C13	H32	1.092744
C14	H36	1.091035
C14	H35	1.090628
C14	H37	1.091177
C15	H40	1.091408
C15	H39	1.091083
C15	C20	1.506607
C16	C19	1.388519
C16	C18	1.392132
C18	H41	1.084566
C18	C21	1.384393
C19	H42	1.083130
C19	C22	1.386294
C21	H43	1.081047
C21	C24	1.386033
C22	H44	1.081076
C22	C24	1.384308
C23	H45	1.092558
C23	C25	1.514820
C23	C26	1.518893
C25	H47	1.089877
C25	H46	1.090675
C25	H48	1.089644
C26	H50	1.089609
C26	H49	1.090310
C26	H51	1.090580
C27	H53	1.086593
C27	H52	1.090309
C27	H54	1.089545

Total SCF energy

	Value	Units
Total Energy	-1686.33383953	Eh
Nuclear Repulsion	2828.11263983	Eh
Electronic Energy	-4514.44647936	Eh
One Electron Energy	-7931.74062403	Eh
Two Electron Energy	3417.29414467	Eh
Potential Energy	-3366.72607181	Eh
Kinetic Energy	1680.39223228	Eh
Virial Ratio	2.00353585
Dispersion correction	-0.031808517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.30422	-43.75812	0.54610
y	-1.06501	1.39535	0.33035
z	-0.99365	1.51233	0.51867
μ [Debye]			2.09043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33383953	Eh
Final Single Point Energy	-1686.36564804
Nuclear Repulsion	2828.11263983	Eh
Dispersion correction	-0.031808517	Eh

Report data

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