pyridate_CONF277_water

Title:	pyridate_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375540
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_CONF277_water
Cl	-3.602991	1.626221	2.291653
S	1.973468	-2.315930	-0.195198
O	-0.347220	-1.345779	-0.143406
O	1.198722	0.140655	-0.831497
N	-2.654868	1.159347	-1.379018
N	-3.197240	1.577913	-0.259384
C	3.948531	0.079715	3.220809
C	2.872609	1.165409	3.154220
C	3.826293	-1.015641	2.162311
C	1.445352	0.635133	3.241506
C	3.903258	-0.485998	0.737034
C	0.380605	1.726668	3.309558
C	3.602204	-1.513018	-0.344529
C	0.311867	2.603793	2.067155
C	0.914991	-0.958316	-0.453797
C	-1.322346	-0.384943	-0.189702
C	-1.745780	0.197757	-1.392595
C	-1.199413	-0.185684	-2.706137
C	-0.804490	0.807615	-3.600747
C	-1.073248	-1.525971	-3.068841
C	-1.895457	0.014813	0.984225
C	-0.276834	0.464349	-4.835895
C	-0.548877	-1.864145	-4.308138
C	-0.144278	-0.872124	-5.190890
C	-2.848397	1.019261	0.872102
H	3.916777	-0.389942	4.208626
H	4.932537	0.552208	3.141404
H	2.996023	1.753328	2.240215
H	3.040145	1.867132	3.978218
H	2.886107	-1.553029	2.309551
H	4.617793	-1.755142	2.315402
H	1.357672	-0.004004	4.126746
H	1.229399	-0.010527	2.383012
H	3.243416	0.372106	0.612399
H	4.913362	-0.113555	0.539245
H	-0.594265	1.257883	3.469526
H	0.558062	2.354307	4.188328
H	3.689768	-1.085200	-1.342839
H	4.297764	-2.353133	-0.293497
H	1.207992	3.214380	1.946882
H	-0.539177	3.285532	2.112515
H	0.202891	2.004887	1.160440
H	-0.894242	1.850276	-3.324132
H	-1.400986	-2.310726	-2.399143
H	-1.601515	-0.403948	1.936907
H	0.036605	1.242113	-5.519711
H	-0.459789	-2.906560	-4.584224
H	0.271607	-1.139084	-6.154108

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	1.718411
S2	C13	1.822018
S2	C15	1.740794
O3	C16	1.369752
O3	C15	1.356336
O4	C15	1.196201
N5	N6	1.312610
N5	C17	1.323360
N6	C25	1.309215
C7	C8	1.529959
C7	H27	1.094451
C7	H26	1.094243
C7	C9	1.528125
C8	C10	1.525082
C8	H29	1.095197
C8	H28	1.093748
C9	C11	1.522452
C9	H30	1.092893
C9	H31	1.093970
C10	C12	1.526357
C10	H33	1.095684
C10	H32	1.095369
C11	H35	1.094598
C11	C13	1.521572
C11	H34	1.089618
C12	H37	1.094376
C12	C14	1.522379
C12	H36	1.093490
C13	H38	1.089641
C13	H39	1.091880
C14	H41	1.091376
C14	H42	1.092106
C14	H40	1.091019
C16	C17	1.402065
C16	C21	1.366150
C17	C18	1.473410
C18	C20	1.394217
C18	C19	1.393892
C19	C22	1.386306
C19	H43	1.082457
C20	H44	1.082473
C20	C23	1.387510
C21	H45	1.081372
C21	C25	1.389094
C22	H46	1.082019
C22	C24	1.389155
C23	H47	1.082030
C23	C24	1.388185
C24	H48	1.082597

Solvation input


CPCM Dielectric	-0.03024855Eh
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	-1856.32029111	Eh
Nuclear Repulsion	2589.63324253	Eh
Electronic Energy	-4445.95353364	Eh
One Electron Energy	-7691.46149032	Eh
Two Electron Energy	3245.50795668	Eh
Potential Energy	-3706.91769079	Eh
Kinetic Energy	1850.59739968	Eh
Virial Ratio	2.00309246
Dispersion correction	-0.029222095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.37997	-36.99770	2.38227
y	2.87493	-4.85300	-1.97807
z	14.10878	-13.53394	0.57483
μ [Debye]			8.00501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32029111	Eh
Final Single Point Energy	-1856.3495132
CPCM Dielectric	-0.03024855	Eh
Nuclear Repulsion	2589.63324253	Eh
Dispersion correction	-0.029222095	Eh

Report data

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