pyridate_CONF450_water

Title:	pyridate_CONF450_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375496
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_CONF450_water
Cl	-6.175918	-0.949578	0.404330
S	0.972308	-2.974450	-0.012437
O	-1.313361	-2.040198	-0.403422
O	-0.373095	-1.218063	1.470035
N	-3.114886	1.085979	-0.632243
N	-4.327307	0.713430	-0.295792
C	4.061167	0.574085	1.097118
C	3.776577	2.006154	1.535763
C	2.865362	-0.361202	1.249162
C	4.993523	2.925335	1.433931
C	3.277036	-1.819962	1.109264
C	5.392750	3.308035	0.009651
C	2.176613	-2.840243	1.343179
C	4.457581	4.327052	-0.624648
C	-0.309596	-1.922287	0.505852
C	-2.327535	-1.123863	-0.350890
C	-2.113505	0.222687	-0.683621
C	-0.797121	0.756682	-1.079223
C	0.008970	0.095215	-2.005399
C	-0.363183	1.966433	-0.538663
C	-3.583765	-1.535031	-0.005486
C	1.233353	0.633576	-2.374626
C	0.858629	2.500439	-0.913050
C	1.663857	1.833438	-1.827309
C	-4.557925	-0.543419	-0.009446
H	4.893703	0.188466	1.695926
H	4.402356	0.553431	0.057378
H	3.435785	1.986032	2.575399
H	2.942393	2.415115	0.958121
H	2.102221	-0.101539	0.508656
H	2.409077	-0.213221	2.233121
H	5.838653	2.437690	1.929953
H	4.803208	3.842387	2.000626
H	3.735508	-1.993477	0.131921
H	4.054302	-2.035075	1.849072
H	6.405092	3.720235	0.022086
H	5.444688	2.414266	-0.618760
H	2.601502	-3.842397	1.411863
H	1.636415	-2.661038	2.273175
H	4.471681	5.268231	-0.071639
H	3.424258	3.979359	-0.645573
H	4.746223	4.546690	-1.653492
H	-0.321252	-0.824691	-2.469057
H	-0.977206	2.488838	0.182710
H	-3.798955	-2.561014	0.259879
H	1.847479	0.113625	-3.097651
H	1.184220	3.438985	-0.484173
H	2.621806	2.250249	-2.111507

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	1.718743
S2	C13	1.818257
S2	C15	1.737512
O3	C16	1.367837
O3	C15	1.359495
O4	C15	1.195664
N5	C17	1.323131
N5	N6	1.312233
N6	C25	1.309522
C7	H27	1.094484
C7	C9	1.525722
C7	C8	1.524540
C7	H26	1.095623
C8	H28	1.094252
C8	C10	1.528470
C8	H29	1.093975
C9	C11	1.522179
C9	H31	1.094655
C9	H30	1.094604
C10	C12	1.527879
C10	H32	1.094568
C10	H33	1.094691
C11	C13	1.518756
C11	H34	1.093391
C11	H35	1.094409
C12	H36	1.093115
C12	H37	1.093810
C12	C14	1.521602
C13	H38	1.090670
C13	H39	1.090331
C14	H40	1.091712
C14	H41	1.090452
C14	H42	1.090906
C16	C21	1.366191
C16	C17	1.403466
C17	C18	1.474625
C18	C19	1.394677
C18	C20	1.394276
C19	C22	1.387543
C19	H43	1.081782
C20	H44	1.081809
C20	C23	1.384974
C21	H45	1.081372
C21	C25	1.390071
C22	C24	1.387285
C22	H46	1.081788
C23	C24	1.388939
C23	H47	1.082041
C24	H48	1.082666

Solvation input


CPCM Dielectric	-0.03016810Eh
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	-1856.32082044	Eh
Nuclear Repulsion	2513.07520340	Eh
Electronic Energy	-4369.39602384	Eh
One Electron Energy	-7538.45319305	Eh
Two Electron Energy	3169.05716922	Eh
Potential Energy	-3706.92805082	Eh
Kinetic Energy	1850.60723038	Eh
Virial Ratio	2.00308741
Dispersion correction	-0.027910469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.99551	-69.46118	2.53433
y	25.06513	-27.06789	-2.00276
z	6.00786	-6.02254	-0.01468
μ [Debye]			8.21047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32082044	Eh
Final Single Point Energy	-1856.34873091
CPCM Dielectric	-0.0301681	Eh
Nuclear Repulsion	2513.0752034	Eh
Dispersion correction	-0.027910469	Eh

Report data

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