valifenalate_CONF230_gas

Title:	valifenalate_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398630
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_CONF230_gas
Cl	-5.779133	-2.087331	-1.630643
O	1.275198	-1.344344	-0.656991
O	4.967667	0.597711	-1.949863
O	-2.673624	-0.320448	4.163257
O	4.368939	2.066488	-0.343516
O	-1.571402	1.089184	2.835043
N	0.197051	-0.194728	0.957493
N	2.848593	0.694285	-1.339670
C	1.754637	1.005890	-0.461784
C	0.742862	1.993612	-1.086705
C	-0.616729	-1.307244	1.379313
C	1.065281	-0.301472	-0.072524
C	0.036815	1.406567	-2.302832
C	1.420905	3.312419	-1.437030
C	-0.922608	-1.226058	2.880960
C	-1.892134	-1.474177	0.577188
C	4.091055	1.196913	-1.134822
C	-2.578802	-0.393942	0.036744
C	-2.423545	-2.747443	0.407238
C	-1.747483	-0.023042	3.267055
C	-3.771706	-0.577027	-0.645840
C	-3.614474	-2.947993	-0.269764
C	6.328777	1.046588	-1.920212
C	-4.287397	-1.854066	-0.789611
C	6.490809	2.293182	-2.771648
C	7.168889	-0.110747	-2.423973
C	-3.504246	0.742987	4.618797
H	2.163613	1.471900	0.440168
H	-0.012046	2.205002	-0.319643
H	-0.018303	-2.209065	1.232199
H	0.018182	0.703692	1.377795
H	-0.666415	2.128780	-2.718955
H	-0.525739	0.500804	-2.072187
H	0.753827	1.163828	-3.088689
H	1.952994	3.737187	-0.586223
H	0.680530	4.040564	-1.770888
H	2.140626	3.182891	-2.245705
H	2.764176	-0.159735	-1.870720
H	-1.426567	-2.139757	3.194574
H	0.021164	-1.175355	3.433817
H	-2.185830	0.608945	0.137238
H	-1.892286	-3.607425	0.798718
H	-4.295999	0.270999	-1.064066
H	-4.011127	-3.945223	-0.400392
H	6.607270	1.276092	-0.888572
H	5.895134	3.119337	-2.386386
H	6.197985	2.101773	-3.805145
H	7.533952	2.611420	-2.773047
H	6.913171	-0.371646	-3.451764
H	8.224535	0.159735	-2.400694
H	7.037421	-0.997032	-1.803584
H	-4.171590	0.304039	5.354758
H	-2.920628	1.538367	5.081851
H	-4.089542	1.165141	3.802162

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	1.728301
O2	C12	1.213775
O3	C17	1.338575
O3	C23	1.433524
O4	C20	1.322636
O4	C27	1.424199
O5	C17	1.208116
O6	C20	1.206103
N7	C12	1.351352
N7	H31	1.007872
N7	C11	1.441479
N8	C17	1.355843
N8	H38	1.009203
N8	C9	1.436844
C9	C12	1.528375
C9	H28	1.094506
C9	C10	1.545901
C10	C13	1.523840
C10	C14	1.523720
C10	H29	1.096793
C11	C16	1.515892
C11	H30	1.092262
C11	C15	1.534632
C13	H34	1.091146
C13	H33	1.090904
C13	H32	1.090542
C14	H35	1.089688
C14	H37	1.090289
C14	H36	1.090785
C15	H39	1.089575
C15	H40	1.094955
C15	C20	1.508886
C16	C18	1.389424
C16	C19	1.390139
C18	H41	1.081808
C18	C21	1.386528
C19	C22	1.384509
C19	H42	1.084003
C21	C24	1.384715
C21	H43	1.081177
C22	H44	1.081141
C22	C24	1.385548
C23	C26	1.516241
C23	C25	1.518287
C23	H45	1.092937
C25	H47	1.091100
C25	H48	1.090607
C25	H46	1.088939
C26	H49	1.090786
C26	H50	1.089996
C26	H51	1.089802
C27	H53	1.089797
C27	H54	1.089806
C27	H52	1.086122

Total SCF energy

	Value	Units
Total Energy	-1686.33683869	Eh
Nuclear Repulsion	2702.00728188	Eh
Electronic Energy	-4388.34412057	Eh
One Electron Energy	-7679.46800077	Eh
Two Electron Energy	3291.12388021	Eh
Potential Energy	-3366.73591682	Eh
Kinetic Energy	1680.39907814	Eh
Virial Ratio	2.00353354
Dispersion correction	-0.028898799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.47814	-38.10321	-0.62507
y	20.35314	-20.49211	-0.13897
z	-4.00675	5.26471	1.25796
μ [Debye]			3.58789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33683869	Eh
Final Single Point Energy	-1686.36573749
Nuclear Repulsion	2702.00728188	Eh
Dispersion correction	-0.028898799	Eh

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