valifenalate_CONF435_water

Title:	valifenalate_CONF435_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398544
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_CONF435_water
Cl	-6.998017	-1.591015	-1.130411
O	1.026678	-1.761402	0.389889
O	4.716380	0.952714	-0.168863
O	0.543667	1.625773	2.184389
O	3.088453	2.248333	-1.050328
O	0.375696	-0.115609	3.571392
N	-0.560278	-0.191058	0.012056
N	2.822289	0.006311	-0.761782
C	1.483590	-0.112214	-1.287328
C	1.460632	-0.921359	-2.597251
C	-1.481307	-0.593216	1.057129
C	0.625709	-0.769262	-0.210645
C	2.244871	-0.186346	-3.677320
C	0.036711	-1.192529	-3.068631
C	-1.496150	0.457127	2.181886
C	-2.867181	-0.829358	0.507105
C	3.504651	1.161088	-0.687684
C	-3.566181	0.180658	-0.148537
C	-3.467506	-2.073867	0.650882
C	-0.109301	0.617796	2.741264
C	-4.835489	-0.045471	-0.655924
C	-4.739508	-2.317402	0.153041
C	5.623771	2.066063	-0.022992
C	-5.411129	-1.297667	-0.499365
C	7.011842	1.464718	0.031719
C	5.294238	2.862416	1.224003
C	1.913484	1.816338	2.546752
H	1.108873	0.891892	-1.496488
H	1.948364	-1.882425	-2.400717
H	-1.114535	-1.532915	1.468566
H	-0.778508	0.655993	-0.493858
H	3.280071	-0.001242	-3.390094
H	1.782809	0.775746	-3.909521
H	2.264782	-0.773403	-4.596268
H	0.052032	-1.688496	-4.039614
H	-0.528910	-0.264990	-3.183519
H	-0.515245	-1.841988	-2.388645
H	3.272709	-0.841960	-0.450082
H	-1.875360	1.406144	1.800517
H	-2.161179	0.114036	2.974352
H	-3.126782	1.163816	-0.271805
H	-2.939163	-2.872125	1.157154
H	-5.366707	0.746514	-1.165926
H	-5.192894	-3.291873	0.272752
H	5.545300	2.706350	-0.904606
H	7.232165	0.882819	-0.863598
H	7.136347	0.821371	0.904270
H	7.750928	2.262583	0.097755
H	4.322127	3.349029	1.157940
H	5.306642	2.227250	2.111433
H	6.040551	3.645193	1.362666
H	2.257253	2.662217	1.959793
H	2.015925	2.050448	3.606250
H	2.514729	0.939209	2.309390

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	1.732768
O2	C12	1.227094
O3	C17	1.334497
O3	C23	1.443670
O4	C20	1.323818
O4	C27	1.429692
O5	C17	1.219358
O6	C20	1.209222
N7	C11	1.449898
N7	H31	1.010479
N7	C12	1.338088
N8	C17	1.343361
N8	C9	1.443039
N8	H38	1.009752
C9	H28	1.091966
C9	C10	1.539851
C9	C12	1.525424
C10	C13	1.523753
C10	H29	1.095516
C10	C14	1.524232
C11	C15	1.538999
C11	C16	1.509615
C11	H30	1.089420
C13	H32	1.090138
C13	H34	1.090641
C13	H33	1.092264
C14	H35	1.090425
C14	H37	1.090336
C14	H36	1.092454
C15	C20	1.504017
C15	H39	1.090814
C15	H40	1.089944
C16	C19	1.389196
C16	C18	1.392336
C18	H41	1.083912
C18	C21	1.385539
C19	C22	1.387496
C19	H42	1.082901
C21	H43	1.081450
C21	C24	1.387035
C22	H44	1.081427
C22	C24	1.384402
C23	C26	1.515839
C23	C25	1.513721
C23	H45	1.092414
C25	H48	1.089586
C25	H46	1.090294
C25	H47	1.091211
C26	H51	1.090390
C26	H50	1.091385
C26	H49	1.089108
C27	H52	1.085453
C27	H53	1.089880
C27	H54	1.089583

Solvation input


CPCM Dielectric	-0.06152537Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.35821240	Eh
Nuclear Repulsion	2745.40497220	Eh
Electronic Energy	-4431.76318460	Eh
One Electron Energy	-7765.92197835	Eh
Two Electron Energy	3334.15879375	Eh
Potential Energy	-3366.67310661	Eh
Kinetic Energy	1680.31489420	Eh
Virial Ratio	2.00359654
Dispersion correction	-0.030785264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.60443	-47.51747	0.08696
y	13.48119	-12.09835	1.38284
z	-6.18625	5.31580	-0.87046
μ [Debye]			4.15917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3582124	Eh
Final Single Point Energy	-1686.38899767
CPCM Dielectric	-0.06152537	Eh
Nuclear Repulsion	2745.4049722	Eh
Dispersion correction	-0.030785264	Eh

Report data

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