pyridate_CONF182_octanol

Title:	pyridate_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375780
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF182_octanol
Cl	-6.376942	-1.847226	-0.697904
S	0.622913	-1.833748	1.768831
O	-1.653101	-1.196306	0.930487
O	-0.309519	-1.937253	-0.717867
N	-3.503071	0.455229	-1.704679
N	-4.658093	-0.162652	-1.632740
C	4.277599	0.972796	0.785953
C	4.756726	1.943646	1.858790
C	3.390620	-0.126425	1.354261
C	5.582367	3.113323	1.330313
C	2.895737	-1.109332	0.302276
C	6.872942	2.730665	0.610174
C	2.143929	-2.294374	0.883841
C	7.845703	1.936071	1.468389
C	-0.485181	-1.670392	0.432230
C	-2.649854	-0.865929	0.060102
C	-2.503471	0.156054	-0.891454
C	-1.257871	0.926232	-1.068381
C	-0.602990	1.509299	0.014950
C	-0.734280	1.079307	-2.350651
C	-3.845864	-1.521726	0.151896
C	0.563248	2.234247	-0.186504
C	0.435339	1.795878	-2.545582
C	1.087250	2.374444	-1.464214
C	-4.828614	-1.101919	-0.736672
H	5.134689	0.516087	0.280744
H	3.730478	1.524488	0.012830
H	5.327626	1.393417	2.614142
H	3.885765	2.346343	2.386553
H	2.535819	0.329572	1.864078
H	3.946201	-0.674141	2.123846
H	5.829755	3.774118	2.167854
H	4.961656	3.709257	0.652935
H	2.274284	-0.596112	-0.436817
H	3.749065	-1.519276	-0.247809
H	6.643535	2.166624	-0.298699
H	7.363597	3.647502	0.271128
H	1.890368	-3.035110	0.125720
H	2.748749	-2.805383	1.635994
H	8.088380	2.467702	2.391702
H	8.783298	1.757400	0.939087
H	7.445489	0.960116	1.749030
H	-1.010810	1.427698	1.014607
H	-1.235362	0.624094	-3.195390
H	-4.010464	-2.316816	0.866712
H	1.060309	2.694089	0.658021
H	0.839088	1.901405	-3.544211
H	1.999695	2.936090	-1.618134

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	C25	1.718809
S2	C13	1.819031
S2	C15	1.743863
O3	C15	1.355380
O3	C16	1.363905
O4	C15	1.193648
N5	N6	1.311880
N5	C17	1.322891
N6	C25	1.309289
C7	H27	1.096095
C7	C9	1.522495
C7	H26	1.094725
C7	C8	1.524169
C8	C10	1.526144
C8	H29	1.095113
C8	H28	1.095096
C9	H31	1.095867
C9	H30	1.094775
C9	C11	1.522395
C10	H32	1.095137
C10	C12	1.526634
C10	H33	1.095107
C11	C13	1.519131
C11	H35	1.094905
C11	H34	1.093552
C12	H37	1.093748
C12	H36	1.093993
C12	C14	1.521242
C13	H39	1.092095
C13	H38	1.089830
C14	H40	1.092717
C14	H41	1.091407
C14	H42	1.091521
C16	C17	1.404043
C16	C21	1.367090
C17	C18	1.475126
C18	C19	1.393715
C18	C20	1.393483
C19	C22	1.387892
C19	H43	1.082723
C20	C23	1.385453
C20	H44	1.082537
C21	H45	1.081769
C21	C25	1.389816
C22	C24	1.388084
C22	H46	1.082473
C23	C24	1.388914
C23	H47	1.082317
C24	H48	1.082448

Solvation input


CPCM Dielectric	-0.02516921Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33251597	Eh
Nuclear Repulsion	2451.86539632	Eh
Electronic Energy	-4308.19791229	Eh
One Electron Energy	-7415.68349762	Eh
Two Electron Energy	3107.48558533	Eh
Potential Energy	-3706.93351812	Eh
Kinetic Energy	1850.60100215	Eh
Virial Ratio	2.00309711
Dispersion correction	-0.025705551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.03884	-82.63475	2.40409
y	24.37616	-24.96384	-0.58768
z	12.44993	-10.74261	1.70732
μ [Debye]			7.64230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33251597	Eh
Final Single Point Energy	-1856.35822152
CPCM Dielectric	-0.02516921	Eh
Nuclear Repulsion	2451.86539632	Eh
Dispersion correction	-0.025705551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License