pyridate_CONF34_water

Title:	pyridate_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375523
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_CONF34_water
Cl	-6.233295	-1.796186	-1.115466
S	0.638553	-2.109788	1.758202
O	-1.651928	-1.427831	0.979413
O	-0.335151	-2.112707	-0.712611
N	-3.305341	0.626906	-1.492288
N	-4.456886	0.008839	-1.617933
C	4.175866	0.495843	0.079701
C	4.662264	1.691941	0.886112
C	3.406419	-0.519188	0.913336
C	5.373079	2.730033	0.027292
C	2.831934	-1.641468	0.061831
C	5.835894	3.967723	0.790158
C	2.093304	-2.711662	0.845832
C	6.885915	3.681341	1.854443
C	-0.491363	-1.894165	0.453038
C	-2.596786	-0.964918	0.104415
C	-2.376931	0.193518	-0.656194
C	-1.122484	0.966158	-0.594604
C	-0.574819	1.355182	0.627094
C	-0.486272	1.332188	-1.779726
C	-3.788502	-1.621891	-0.009292
C	0.593019	2.103505	0.658564
C	0.684139	2.073544	-1.742584
C	1.224454	2.463212	-0.523830
C	-4.695814	-1.059750	-0.900540
H	5.030931	0.004620	-0.396751
H	3.536458	0.846687	-0.737503
H	5.324911	1.341064	1.683124
H	3.808299	2.162749	1.387440
H	2.596747	-0.008180	1.444306
H	4.061252	-0.939112	1.683805
H	4.697509	3.041578	-0.776334
H	6.234880	2.266577	-0.465836
H	2.181842	-1.223988	-0.710221
H	3.643538	-2.148867	-0.468695
H	6.240700	4.690277	0.076430
H	4.970343	4.452869	1.252113
H	1.780350	-3.540797	0.211922
H	2.732412	-3.130574	1.625522
H	7.234130	4.602679	2.323282
H	7.757254	3.182461	1.424819
H	6.500974	3.041104	2.649133
H	-1.069935	1.105235	1.556423
H	-0.900452	1.026113	-2.731500
H	-4.004872	-2.520291	0.552376
H	1.005714	2.411492	1.610100
H	1.174646	2.348428	-2.666869
H	2.135977	3.046703	-0.495921

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	1.718249
S2	C15	1.739729
S2	C13	1.819608
O3	C15	1.357000
O3	C16	1.368454
O4	C15	1.196202
N5	C17	1.322431
N5	N6	1.312954
N6	C25	1.309054
C7	C8	1.522344
C7	C9	1.522263
C7	H27	1.095334
C7	H26	1.095191
C8	C10	1.523307
C8	H29	1.096470
C8	H28	1.094278
C9	H31	1.094881
C9	H30	1.094818
C9	C11	1.521383
C10	C12	1.525791
C10	H32	1.095112
C10	H33	1.095750
C11	H34	1.092233
C11	H35	1.094355
C11	C13	1.518403
C12	H37	1.094508
C12	H36	1.093325
C12	C14	1.522255
C13	H38	1.089609
C13	H39	1.091725
C14	H40	1.090838
C14	H41	1.092103
C14	H42	1.090695
C16	C17	1.403152
C16	C21	1.365551
C17	C18	1.474586
C18	C19	1.394210
C18	C20	1.394008
C19	C22	1.387380
C19	H43	1.082250
C20	C23	1.385947
C20	H44	1.082174
C21	C25	1.390518
C21	H45	1.081392
C22	C24	1.387860
C22	H46	1.081940
C23	H47	1.081879
C23	C24	1.388936
C24	H48	1.082643

Solvation input


CPCM Dielectric	-0.02962891Eh
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	-1856.32336816	Eh
Nuclear Repulsion	2478.21428914	Eh
Electronic Energy	-4334.53765730	Eh
One Electron Energy	-7468.50025092	Eh
Two Electron Energy	3133.96259362	Eh
Potential Energy	-3706.93821899	Eh
Kinetic Energy	1850.61485082	Eh
Virial Ratio	2.00308466
Dispersion correction	-0.026815948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.41801	-78.06162	2.35639
y	26.92215	-27.85861	-0.93647
z	10.80195	-8.96527	1.83668
μ [Debye]			7.95828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32336816	Eh
Final Single Point Energy	-1856.35018411
CPCM Dielectric	-0.02962891	Eh
Nuclear Repulsion	2478.21428914	Eh
Dispersion correction	-0.026815948	Eh

Report data

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