valifenalate_CONF43_octanol

Title:	valifenalate_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398567
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_CONF43_octanol
Cl	-6.712416	0.627333	-0.950485
O	1.219232	-2.401073	0.528425
O	3.303214	1.800814	-0.026839
O	1.622060	0.203738	2.236195
O	1.451456	1.600800	-1.295460
O	0.484864	-1.255460	3.484446
N	-0.205290	-0.867451	-0.321861
N	2.804514	-0.177247	-0.876292
C	1.920096	-1.181938	-1.435586
C	2.706852	-2.378715	-1.971111
C	-1.145309	-0.876278	0.782378
C	0.938175	-1.569948	-0.324432
C	3.733191	-1.935491	-3.007220
C	1.755179	-3.404477	-2.576895
C	-0.711858	0.089918	1.904319
C	-2.529287	-0.508953	0.303836
C	2.435677	1.117376	-0.767814
C	-2.768802	0.685434	-0.370560
C	-3.605009	-1.343700	0.580544
C	0.510965	-0.402352	2.631908
C	-4.049648	1.037753	-0.765069
C	-4.894792	-1.003584	0.199598
C	3.055863	3.201366	0.218709
C	-5.105744	0.188274	-0.472484
C	3.662585	4.033336	-0.893068
C	3.654646	3.508031	1.574386
C	2.849105	-0.248266	2.809189
H	1.379163	-0.731135	-2.271204
H	3.236839	-2.847241	-1.135043
H	-1.181188	-1.889403	1.185794
H	-0.302534	-0.137972	-1.013113
H	4.262838	-2.800593	-3.409242
H	4.483398	-1.262495	-2.592318
H	3.254643	-1.423878	-3.845894
H	1.032392	-3.789438	-1.856861
H	2.312882	-4.260989	-2.957924
H	1.198425	-2.977322	-3.414306
H	3.557504	-0.505759	-0.287242
H	-0.549668	1.083430	1.483360
H	-1.520950	0.156347	2.633271
H	-1.957218	1.369810	-0.592175
H	-3.442096	-2.275998	1.107305
H	-4.218322	1.969062	-1.288781
H	-5.719926	-1.665250	0.426206
H	1.977625	3.370005	0.258271
H	4.742349	3.885802	-0.954525
H	3.480230	5.091706	-0.703277
H	3.225414	3.795317	-1.863266
H	4.728862	3.316308	1.595551
H	3.499481	4.560581	1.812746
H	3.180327	2.919939	2.361383
H	3.016978	-1.306613	2.608525
H	3.637410	0.333820	2.341764
H	2.873076	-0.077841	3.885801

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	1.732816
O2	C12	1.223571
O3	C23	1.443268
O3	C17	1.329944
O4	C20	1.326072
O4	C27	1.427680
O5	C17	1.216881
O6	C20	1.206356
N7	C12	1.342021
N7	C11	1.450192
N7	H31	1.009666
N8	C9	1.450658
N8	H38	1.010888
N8	C17	1.350502
C9	C10	1.529067
C9	H28	1.092744
C9	C12	1.532770
C10	C14	1.524744
C10	C13	1.524251
C10	H29	1.095177
C11	C16	1.509743
C11	H30	1.091079
C11	C15	1.542779
C13	H33	1.089898
C13	H32	1.091123
C13	H34	1.092763
C14	H36	1.090793
C14	H35	1.090443
C14	H37	1.092563
C15	H39	1.091136
C15	H40	1.091061
C15	C20	1.505660
C16	C18	1.392386
C16	C19	1.389442
C18	H41	1.084506
C18	C21	1.385761
C19	H42	1.083142
C19	C22	1.387205
C21	C24	1.386564
C21	H43	1.081694
C22	H44	1.081665
C22	C24	1.384457
C23	H45	1.092063
C23	C26	1.513421
C23	C25	1.515366
C25	H47	1.090606
C25	H46	1.091528
C25	H48	1.090438
C26	H50	1.090300
C26	H49	1.091396
C26	H51	1.090961
C27	H53	1.085696
C27	H52	1.090204
C27	H54	1.090281

Solvation input


CPCM Dielectric	-0.04347312Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.36593146	Eh
Nuclear Repulsion	2815.19319870	Eh
Electronic Energy	-4501.55913016	Eh
One Electron Energy	-7905.82932877	Eh
Two Electron Energy	3404.27019861	Eh
Potential Energy	-3366.67518192	Eh
Kinetic Energy	1680.30925046	Eh
Virial Ratio	2.00360450
Dispersion correction	-0.031945787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.01589	-45.67096	1.34493
y	2.88281	-1.39830	1.48451
z	-4.91342	4.16922	-0.74420
μ [Debye]			5.43163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36593146	Eh
Final Single Point Energy	-1686.39787725
CPCM Dielectric	-0.04347312	Eh
Nuclear Repulsion	2815.1931987	Eh
Dispersion correction	-0.031945787	Eh

Report data

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