pyridate_CONF43_water

Title:	pyridate_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375502
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_CONF43_water
Cl	-5.760677	-0.087443	1.008920
S	0.970702	-3.079877	0.532727
O	-1.164431	-1.876939	0.002316
O	0.296421	-0.576997	1.122151
N	-2.767783	1.229672	-0.959070
N	-3.938049	1.099987	-0.382168
C	4.297514	0.245859	1.343386
C	3.970902	1.315701	0.306843
C	4.625700	-1.107443	0.713543
C	3.507504	2.650194	0.882846
C	3.409882	-1.816464	0.116969
C	2.192068	2.578433	1.651010
C	2.551538	-2.470868	1.189665
C	1.662280	3.951017	2.034499
C	0.016548	-1.622976	0.614748
C	-2.079955	-0.867165	-0.116514
C	-1.835462	0.293379	-0.868534
C	-0.569258	0.567820	-1.571416
C	0.062448	-0.406343	-2.343059
C	-0.006312	1.840770	-1.480975
C	-3.296807	-1.025188	0.485803
C	1.246495	-0.110652	-3.003117
C	1.176192	2.130704	-2.141767
C	1.807643	1.154554	-2.901377
C	-4.199919	0.013347	0.299721
H	3.466307	0.131802	2.045618
H	5.149744	0.580529	1.942186
H	3.196325	0.951262	-0.374531
H	4.857829	1.481356	-0.312950
H	5.093166	-1.761009	1.456163
H	5.372942	-0.964049	-0.072079
H	3.391350	3.360582	0.057472
H	4.285366	3.067559	1.531907
H	2.810868	-1.108529	-0.460645
H	3.732237	-2.585739	-0.587299
H	1.446270	2.060972	1.040123
H	2.316114	1.974152	2.553235
H	3.045069	-3.354533	1.596785
H	2.341067	-1.810718	2.030466
H	2.380554	4.497813	2.648563
H	0.734161	3.877681	2.602987
H	1.459053	4.557046	1.149456
H	-0.374635	-1.389731	-2.457634
H	-0.486386	2.601839	-0.880174
H	-3.532847	-1.900405	1.075562
H	1.727164	-0.871912	-3.602802
H	1.609814	3.118354	-2.055173
H	2.734706	1.379964	-3.411757

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	1.717291
S2	C15	1.743473
S2	C13	1.817004
O3	C16	1.368192
O3	C15	1.354357
O4	C15	1.195767
N5	C17	1.324411
N5	N6	1.311166
N6	C25	1.309326
C7	H27	1.094012
C7	H26	1.094095
C7	C9	1.528344
C7	C8	1.525011
C8	C10	1.525578
C8	H28	1.094100
C8	H29	1.094634
C9	H31	1.093679
C9	C11	1.528668
C9	H30	1.094147
C10	H33	1.095693
C10	C12	1.524991
C10	H32	1.095164
C11	C13	1.521734
C11	H35	1.091646
C11	H34	1.092533
C12	H37	1.092956
C12	H36	1.094150
C12	C14	1.520436
C13	H39	1.089515
C13	H38	1.090955
C14	H42	1.091730
C14	H41	1.090854
C14	H40	1.091777
C16	C17	1.404341
C16	C21	1.366926
C17	C18	1.473986
C18	C20	1.394808
C18	C19	1.394087
C19	H43	1.082230
C19	C22	1.387471
C20	H44	1.081970
C20	C23	1.385288
C21	H45	1.081451
C21	C25	1.388810
C22	H46	1.081749
C22	C24	1.387798
C23	H47	1.082118
C23	C24	1.388743
C24	H48	1.082009

Solvation input


CPCM Dielectric	-0.02921134Eh
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	-1856.32064310	Eh
Nuclear Repulsion	2568.53545368	Eh
Electronic Energy	-4424.85609678	Eh
One Electron Energy	-7649.59620002	Eh
Two Electron Energy	3224.74010324	Eh
Potential Energy	-3706.93020741	Eh
Kinetic Energy	1850.60956431	Eh
Virial Ratio	2.00308605
Dispersion correction	-0.029123436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	60.95743	-58.69268	2.26475
y	17.10870	-19.26718	-2.15847
z	5.57708	-5.35099	0.22609
μ [Debye]			7.97298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3206431	Eh
Final Single Point Energy	-1856.34976654
CPCM Dielectric	-0.02921134	Eh
Nuclear Repulsion	2568.53545368	Eh
Dispersion correction	-0.029123436	Eh

Report data

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