pyridate_CONF237_water

Title:	pyridate_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375554
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_CONF237_water
Cl	-5.780574	-0.083672	1.005121
S	0.974290	-3.104456	0.365989
O	-1.223509	-1.960970	-0.037681
O	0.247067	-0.640798	1.045286
N	-2.801217	1.140529	-1.043053
N	-3.962932	1.043200	-0.441287
C	3.989478	0.381115	1.434839
C	3.649806	1.514805	0.469977
C	4.463037	-0.881378	0.712820
C	2.812419	2.633572	1.077988
C	3.323839	-1.644445	0.036822
C	3.468603	3.352891	2.249393
C	2.535490	-2.470190	1.042819
C	2.637323	4.523549	2.751927
C	-0.022494	-1.684460	0.527160
C	-2.134430	-0.948808	-0.163877
C	-1.886036	0.189109	-0.948159
C	-0.626927	0.413367	-1.681099
C	-0.055843	-0.588994	-2.463888
C	-0.007931	1.660272	-1.604163
C	-3.342529	-1.074978	0.462053
C	1.123952	-0.345830	-3.152217
C	1.169752	1.897812	-2.293964
C	1.741130	0.893843	-3.065144
C	-4.230958	-0.024831	0.267104
H	3.112588	0.149032	2.049819
H	4.762874	0.709597	2.133376
H	3.103612	1.112939	-0.388059
H	4.578484	1.928949	0.062884
H	4.976557	-1.546789	1.413115
H	5.207212	-0.605482	-0.039478
H	1.847054	2.223568	1.397326
H	2.583935	3.366888	0.297237
H	2.661949	-0.941736	-0.475095
H	3.713918	-2.310516	-0.734845
H	3.638079	2.651570	3.071023
H	4.457805	3.710591	1.945950
H	3.092855	-3.361304	1.335562
H	2.310815	-1.924132	1.959025
H	3.112621	5.021799	3.597959
H	1.648145	4.195981	3.077618
H	2.493251	5.271236	1.969551
H	-0.538253	-1.552718	-2.563333
H	-0.441486	2.441196	-0.993481
H	-3.582298	-1.931947	1.076643
H	1.557954	-1.128084	-3.760552
H	1.647718	2.865832	-2.221310
H	2.664725	1.078821	-3.597557

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	1.717394
S2	C15	1.742396
S2	C13	1.815967
O3	C16	1.367543
O3	C15	1.355707
O4	C15	1.195972
N5	N6	1.311936
N5	C17	1.323541
N6	C25	1.309330
C7	H27	1.092701
C7	H26	1.095901
C7	C9	1.529529
C7	C8	1.526954
C8	H28	1.093641
C8	H29	1.095300
C8	C10	1.523986
C9	H31	1.093557
C9	C11	1.528730
C9	H30	1.094024
C10	H33	1.095230
C10	C12	1.523216
C10	H32	1.096362
C11	C13	1.521637
C11	H35	1.091459
C11	H34	1.092684
C12	H37	1.094782
C12	H36	1.093457
C12	C14	1.521186
C13	H39	1.089996
C13	H38	1.091072
C14	H40	1.090840
C14	H42	1.091744
C14	H41	1.091718
C16	C21	1.366459
C16	C17	1.404156
C17	C18	1.474058
C18	C20	1.394219
C18	C19	1.394139
C19	C22	1.387387
C19	H43	1.082300
C20	C23	1.385348
C20	H44	1.082010
C21	C25	1.389288
C21	H45	1.081483
C22	H46	1.081827
C22	C24	1.387544
C23	H47	1.082032
C23	C24	1.388937
C24	H48	1.081993

Solvation input


CPCM Dielectric	-0.02912369Eh
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	-1856.32065405	Eh
Nuclear Repulsion	2539.95678819	Eh
Electronic Energy	-4396.27744223	Eh
One Electron Energy	-7592.45274124	Eh
Two Electron Energy	3196.17529901	Eh
Potential Energy	-3706.93091571	Eh
Kinetic Energy	1850.61026166	Eh
Virial Ratio	2.00308568
Dispersion correction	-0.027847164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.74533	-60.45399	2.29134
y	20.18526	-22.33246	-2.14720
z	8.53626	-8.31455	0.22171
μ [Debye]			8.00156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32065405	Eh
Final Single Point Energy	-1856.34850121
CPCM Dielectric	-0.02912369	Eh
Nuclear Repulsion	2539.95678819	Eh
Dispersion correction	-0.027847164	Eh

Report data

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