pyridate_CONF282_water

Title:	pyridate_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375537
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_CONF282_water
Cl	-6.253254	-1.558057	-0.317275
S	0.997352	-2.546097	0.736005
O	-1.219302	-1.913607	-0.246817
O	-0.744985	-0.730741	1.606780
N	-3.392531	0.836249	-1.134519
N	-4.576922	0.305156	-0.938056
C	3.436238	1.511188	1.182655
C	4.447620	1.191912	0.086458
C	2.383050	0.428429	1.396166
C	5.320537	2.381927	-0.302616
C	2.963814	-0.899616	1.859961
C	6.162857	2.963926	0.830729
C	1.931313	-1.964910	2.187005
C	7.132994	1.966449	1.447935
C	-0.436424	-1.560719	0.803065
C	-2.350611	-1.174967	-0.464458
C	-2.282729	0.146838	-0.927619
C	-1.011097	0.844797	-1.193416
C	-0.809722	2.122247	-0.673058
C	-0.024631	0.264571	-1.989479
C	-3.572681	-1.748193	-0.256767
C	0.361631	2.810649	-0.947317
C	1.141715	0.962273	-2.269348
C	1.337519	2.234466	-1.750007
C	-4.666332	-0.935538	-0.530384
H	2.924507	2.446202	0.931486
H	3.954938	1.697759	2.128568
H	3.911767	0.846883	-0.804228
H	5.081669	0.354190	0.390571
H	1.828235	0.285112	0.463180
H	1.660154	0.779565	2.137384
H	4.681097	3.171026	-0.712056
H	5.987160	2.080626	-1.116981
H	3.660224	-1.295803	1.117382
H	3.548945	-0.740947	2.771575
H	6.726381	3.816018	0.441304
H	5.512952	3.370684	1.610406
H	2.417788	-2.862026	2.570184
H	1.221473	-1.637010	2.946514
H	7.789244	1.531976	0.690588
H	6.615218	1.143596	1.943823
H	7.767561	2.444274	2.195622
H	-1.566686	2.575801	-0.046432
H	-0.173706	-0.717766	-2.419051
H	-3.677040	-2.761771	0.105022
H	0.511634	3.799591	-0.534764
H	1.896928	0.510197	-2.898365
H	2.250132	2.774850	-1.966527

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	1.717925
S2	C15	1.741029
S2	C13	1.820841
O3	C15	1.356348
O3	C16	1.368509
O4	C15	1.195839
N5	N6	1.312798
N5	C17	1.322783
N6	C25	1.309012
C7	C9	1.525503
C7	C8	1.525280
C7	H26	1.095082
C7	H27	1.094810
C8	H28	1.095219
C8	H29	1.093746
C8	C10	1.526269
C9	C11	1.521873
C9	H31	1.093288
C9	H30	1.094907
C10	C12	1.527317
C10	H33	1.094696
C10	H32	1.095081
C11	H35	1.094803
C11	C13	1.519167
C11	H34	1.092417
C12	H37	1.093492
C12	C14	1.522192
C12	H36	1.093285
C13	H38	1.090092
C13	H39	1.090067
C14	H40	1.092248
C14	H42	1.090884
C14	H41	1.091368
C16	C17	1.402246
C16	C21	1.365715
C17	C18	1.474735
C18	C20	1.394092
C18	C19	1.393988
C19	H43	1.082297
C19	C22	1.386068
C20	C23	1.387616
C20	H44	1.082470
C21	C25	1.389729
C21	H45	1.081260
C22	C24	1.388760
C22	H46	1.081992
C23	H47	1.081842
C23	C24	1.387995
C24	H48	1.082478

Solvation input


CPCM Dielectric	-0.02989086Eh
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	-1856.32159494	Eh
Nuclear Repulsion	2502.13925547	Eh
Electronic Energy	-4358.46085041	Eh
One Electron Energy	-7516.52462206	Eh
Two Electron Energy	3158.06377165	Eh
Potential Energy	-3706.92851530	Eh
Kinetic Energy	1850.60692035	Eh
Virial Ratio	2.00308800
Dispersion correction	-0.027922361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.20524	-75.52567	2.67957
y	24.32309	-25.84845	-1.52536
z	11.67479	-11.06531	0.60949
μ [Debye]			7.98880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32159494	Eh
Final Single Point Energy	-1856.3495173
CPCM Dielectric	-0.02989086	Eh
Nuclear Repulsion	2502.13925547	Eh
Dispersion correction	-0.027922361	Eh

Report data

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