pyridate_CONF177_water

Title:	pyridate_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375584
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_CONF177_water
Cl	-6.315038	-0.666780	0.515519
S	0.835070	-2.792850	0.590051
O	-1.496939	-2.066173	-0.009528
O	-0.306909	-0.427323	0.975373
N	-3.360306	0.645585	-1.514400
N	-4.543466	0.479860	-0.969987
C	3.816488	0.937303	1.315087
C	5.047327	1.790782	1.591424
C	4.101254	-0.213842	0.358582
C	4.776458	2.943730	2.548199
C	2.864259	-1.011777	-0.042992
C	5.999959	3.813592	2.805435
C	2.278490	-1.815991	1.107669
C	5.724788	4.948528	3.779829
C	-0.382525	-1.547565	0.564247
C	-2.518009	-1.209281	-0.314159
C	-2.351269	-0.161485	-1.234523
C	-1.072372	0.113324	-1.915569
C	-0.375471	-0.898953	-2.572891
C	-0.558243	1.408621	-1.908105
C	-3.742454	-1.402317	0.259676
C	0.820173	-0.614061	-3.216215
C	0.641056	1.686084	-2.544673
C	1.332498	0.675411	-3.200000
C	-4.732260	-0.508564	-0.133207
H	3.026120	1.566405	0.891083
H	3.425715	0.554049	2.262936
H	5.430868	2.187296	0.645033
H	5.843372	1.159267	2.000594
H	4.847037	-0.885354	0.796608
H	4.553671	0.187505	-0.552866
H	4.408241	2.545611	3.499959
H	3.969034	3.566146	2.147254
H	2.110234	-0.329534	-0.443796
H	3.122629	-1.699249	-0.851290
H	6.813279	3.191161	3.190706
H	6.356401	4.225167	1.856258
H	2.993794	-2.557135	1.468719
H	1.993336	-1.204046	1.962585
H	4.935655	5.606082	3.410000
H	6.611939	5.561445	3.944225
H	5.404684	4.566829	4.751111
H	-0.772600	-1.905216	-2.607986
H	-1.089738	2.196771	-1.390876
H	-3.924649	-2.191501	0.976102
H	1.351016	-1.403474	-3.731138
H	1.036309	2.693068	-2.527573
H	2.268659	0.893421	-3.696879

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	1.717866
S2	C15	1.741820
S2	C13	1.818143
O3	C16	1.367351
O3	C15	1.356499
O4	C15	1.195694
N5	N6	1.312904
N5	C17	1.322062
N6	C25	1.308750
C7	C8	1.523074
C7	H26	1.095550
C7	H27	1.094534
C7	C9	1.523525
C8	H28	1.095437
C8	C10	1.522523
C8	H29	1.095408
C9	H31	1.093846
C9	H30	1.094983
C9	C11	1.525817
C10	H33	1.095487
C10	C12	1.523084
C10	H32	1.095413
C11	H35	1.092117
C11	C13	1.521153
C11	H34	1.093002
C12	H36	1.094232
C12	H37	1.094249
C12	C14	1.520935
C13	H38	1.091472
C13	H39	1.089344
C14	H42	1.091581
C14	H41	1.090748
C14	H40	1.091733
C16	C21	1.365948
C16	C17	1.404546
C17	C18	1.474761
C18	C20	1.393621
C18	C19	1.393717
C19	C22	1.387297
C19	H43	1.082362
C20	C23	1.385829
C20	H44	1.082217
C21	C25	1.390276
C21	H45	1.081329
C22	H46	1.081718
C22	C24	1.387616
C23	H47	1.081912
C23	C24	1.388886
C24	H48	1.082042

Solvation input


CPCM Dielectric	-0.02974728Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32329852	Eh
Nuclear Repulsion	2431.05158607	Eh
Electronic Energy	-4287.37488458	Eh
One Electron Energy	-7374.35431444	Eh
Two Electron Energy	3086.97942985	Eh
Potential Energy	-3706.93830833	Eh
Kinetic Energy	1850.61500982	Eh
Virial Ratio	2.00308454
Dispersion correction	-0.024517250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.53580	-75.98963	2.54617
y	27.77334	-29.53079	-1.75745
z	16.02261	-15.50652	0.51610
μ [Debye]			7.97248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32329852	Eh
Final Single Point Energy	-1856.34781577
CPCM Dielectric	-0.02974728	Eh
Nuclear Repulsion	2431.05158607	Eh
Dispersion correction	-0.024517250	Eh

Report data

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