pyridate_CONF126_water

Title:	pyridate_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375610
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_CONF126_water
Cl	-6.518444	-1.236025	-0.051284
S	0.718618	-2.911653	0.518312
O	-1.566018	-2.178761	-0.242281
O	-0.702433	-0.823233	1.334098
N	-3.464686	0.744242	-1.208148
N	-4.686140	0.371880	-0.902575
C	4.173206	1.091211	0.735370
C	5.249869	1.852283	1.496259
C	3.620683	-0.101575	1.504046
C	5.779854	3.052075	0.721364
C	2.538688	-0.828715	0.718056
C	6.898108	3.811884	1.428226
C	1.973294	-2.014108	1.479677
C	6.470462	4.461997	2.736704
C	-0.603547	-1.782779	0.627118
C	-2.616263	-1.327957	-0.451539
C	-2.430154	-0.056546	-1.018837
C	-1.105345	0.459711	-1.411964
C	-0.252778	-0.292993	-2.218341
C	-0.704580	1.722992	-0.979914
C	-3.879331	-1.737329	-0.133413
C	0.982962	0.217080	-2.589347
C	0.535840	2.223354	-1.344018
C	1.381831	1.471716	-2.149797
C	-4.888944	-0.820585	-0.403363
H	4.577555	0.748551	-0.223272
H	3.351798	1.774069	0.491210
H	6.079983	1.175472	1.727025
H	4.842797	2.175085	2.459358
H	3.211940	0.237521	2.461259
H	4.433365	-0.795067	1.742582
H	4.953795	3.740336	0.510905
H	6.143636	2.709658	-0.252509
H	1.739831	-0.123038	0.478911
H	2.945894	-1.175508	-0.235139
H	7.736861	3.133851	1.613588
H	7.279134	4.584641	0.755336
H	2.745957	-2.759442	1.676085
H	1.547631	-1.730005	2.442259
H	5.626169	5.137632	2.583724
H	7.283070	5.045931	3.171196
H	6.169282	3.725052	3.482299
H	-0.557954	-1.266016	-2.581686
H	-1.358738	2.308179	-0.346238
H	-4.076139	-2.705419	0.306552
H	1.634765	-0.369340	-3.223416
H	0.842880	3.201199	-0.996622
H	2.349618	1.864005	-2.433417

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	1.718086
S2	C13	1.817697
S2	C15	1.741929
O3	C16	1.367725
O3	C15	1.356100
O4	C15	1.195963
N5	C17	1.321876
N5	N6	1.313004
N6	C25	1.308554
C7	C8	1.522296
C7	H27	1.095728
C7	H26	1.095403
C7	C9	1.522788
C8	H28	1.095635
C8	C10	1.523433
C8	H29	1.094289
C9	H31	1.094661
C9	H30	1.094675
C9	C11	1.522244
C10	H33	1.094539
C10	H32	1.095614
C10	C12	1.525600
C11	C13	1.518188
C11	H35	1.093006
C11	H34	1.092402
C12	H36	1.094347
C12	H37	1.093213
C12	C14	1.522381
C13	H38	1.091378
C13	H39	1.090169
C14	H42	1.090738
C14	H41	1.090914
C14	H40	1.092115
C16	C21	1.365332
C16	C17	1.404617
C17	C18	1.475191
C18	C19	1.394158
C18	C20	1.393972
C19	C22	1.387398
C19	H43	1.082555
C20	H44	1.082549
C20	C23	1.386209
C21	C25	1.390184
C21	H45	1.081435
C22	C24	1.387953
C22	H46	1.082025
C23	C24	1.389223
C23	H47	1.082191
C24	H48	1.082101

Solvation input


CPCM Dielectric	-0.02935122Eh
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	-1856.32342006	Eh
Nuclear Repulsion	2434.28747671	Eh
Electronic Energy	-4290.61089678	Eh
One Electron Energy	-7380.74665457	Eh
Two Electron Energy	3090.13575779	Eh
Potential Energy	-3706.94303685	Eh
Kinetic Energy	1850.61961679	Eh
Virial Ratio	2.00308210
Dispersion correction	-0.025249186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.27210	-80.65780	2.61429
y	30.54100	-32.20022	-1.65922
z	14.52274	-14.15498	0.36776
μ [Debye]			7.92567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32342006	Eh
Final Single Point Energy	-1856.34866925
CPCM Dielectric	-0.02935122	Eh
Nuclear Repulsion	2434.28747671	Eh
Dispersion correction	-0.025249186	Eh

Report data

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