pyridate_CONF442_water

Title:	pyridate_CONF442_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375498
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_CONF442_water
Cl	-6.095399	-1.464470	-0.822236
S	1.081899	-2.272681	0.928978
O	-1.111655	-1.586935	-0.079426
O	-0.781072	-0.683527	1.958077
N	-3.367032	1.197606	-0.588411
N	-4.517886	0.576996	-0.705658
C	4.471167	0.957476	1.248749
C	5.661533	1.025402	0.288987
C	3.755625	-0.386701	1.314905
C	5.336877	1.294065	-1.180415
C	2.608205	-0.384276	2.314790
C	4.686429	0.153505	-1.955408
C	1.920759	-1.732144	2.450631
C	4.553965	0.470749	-3.437602
C	-0.400941	-1.368139	1.054357
C	-2.255232	-0.864271	-0.277104
C	-2.239468	0.534398	-0.394697
C	-1.006262	1.336110	-0.290837
C	0.124550	1.018246	-1.041335
C	-0.975551	2.434033	0.566750
C	-3.441190	-1.530071	-0.404785
C	1.269935	1.793213	-0.932951
C	0.175053	3.198035	0.680094
C	1.299809	2.879698	-0.069880
C	-4.553993	-0.729696	-0.633804
H	3.753446	1.743016	0.989443
H	4.823152	1.199760	2.256222
H	6.252920	0.106795	0.372112
H	6.319567	1.829966	0.627600
H	4.474587	-1.163956	1.594944
H	3.374200	-0.663889	0.330212
H	6.269942	1.556524	-1.689686
H	4.701631	2.184735	-1.249409
H	2.986629	-0.117544	3.306412
H	1.877244	0.384846	2.048443
H	5.277220	-0.758388	-1.825549
H	3.696392	-0.067906	-1.551852
H	2.647119	-2.520603	2.654642
H	1.196890	-1.748154	3.264507
H	4.064773	-0.339112	-3.980357
H	5.530261	0.633758	-3.898205
H	3.962991	1.375229	-3.596742
H	0.108610	0.185295	-1.732600
H	-1.847708	2.680920	1.158047
H	-3.506175	-2.606400	-0.323196
H	2.139243	1.550699	-1.529833
H	0.193347	4.042735	1.355899
H	2.197358	3.478146	0.015782

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	1.717944
S2	C13	1.819696
S2	C15	1.741474
O3	C15	1.355895
O3	C16	1.367146
O4	C15	1.195786
N5	C17	1.322411
N5	N6	1.312771
N6	C25	1.309164
C7	H27	1.094348
C7	H26	1.095188
C7	C8	1.530597
C7	C9	1.524201
C8	H29	1.093156
C8	C10	1.528635
C8	H28	1.095667
C9	H30	1.095196
C9	C11	1.521956
C9	H31	1.091759
C10	H32	1.094921
C10	H33	1.096171
C10	C12	1.524655
C11	H34	1.094379
C11	H35	1.093981
C11	C13	1.519139
C12	C14	1.521542
C12	H36	1.094279
C12	H37	1.091812
C13	H39	1.089329
C13	H38	1.091278
C14	H42	1.092090
C14	H41	1.091733
C14	H40	1.090764
C16	C21	1.366048
C16	C17	1.403692
C17	C18	1.474560
C18	C20	1.393497
C18	C19	1.393923
C19	C22	1.387165
C19	H43	1.082547
C20	C23	1.385798
C20	H44	1.082240
C21	H45	1.081371
C21	C25	1.389741
C22	H46	1.082025
C22	C24	1.387888
C23	H47	1.081927
C23	C24	1.388840
C24	H48	1.082161

Solvation input


CPCM Dielectric	-0.02991129Eh
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	-1856.31961985	Eh
Nuclear Repulsion	2520.73603736	Eh
Electronic Energy	-4377.05565721	Eh
One Electron Energy	-7553.39085032	Eh
Two Electron Energy	3176.33519311	Eh
Potential Energy	-3706.93477440	Eh
Kinetic Energy	1850.61515455	Eh
Virial Ratio	2.00308247
Dispersion correction	-0.027951062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.15827	-71.38520	2.77307
y	14.27255	-15.72459	-1.45203
z	-0.36578	0.90546	0.53968
μ [Debye]			8.07380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31961985	Eh
Final Single Point Energy	-1856.34757091
CPCM Dielectric	-0.02991129	Eh
Nuclear Repulsion	2520.73603736	Eh
Dispersion correction	-0.027951062	Eh

Report data

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