pyridate_CONF107_water

Title:	pyridate_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375616
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_CONF107_water
Cl	-6.346557	-1.434017	-0.305253
S	0.805943	-1.875717	1.698289
O	-1.484923	-1.129633	0.993219
O	-0.364033	-2.158521	-0.668507
N	-3.332427	0.462684	-1.681128
N	-4.535172	-0.028234	-1.490570
C	4.578434	0.403191	0.038038
C	5.308997	1.428601	0.902139
C	3.656855	-0.521043	0.823780
C	4.396275	2.468570	1.543875
C	2.968456	-1.560010	-0.049921
C	5.119611	3.439233	2.473633
C	2.182514	-2.588400	0.745516
C	6.160831	4.307804	1.782383
C	-0.409185	-1.759525	0.457555
C	-2.505734	-0.773486	0.156598
C	-2.319743	0.139072	-0.894410
C	-1.016979	0.758415	-1.199321
C	-0.249150	1.352282	-0.198799
C	-0.549191	0.753347	-2.512054
C	-3.751065	-1.290328	0.376831
C	0.973787	1.927919	-0.511230
C	0.675394	1.325222	-2.818303
C	1.440253	1.911521	-1.818264
C	-4.740999	-0.853777	-0.495643
H	5.318676	-0.205020	-0.490629
H	4.005180	0.922456	-0.737831
H	6.056185	1.933135	0.283693
H	5.869437	0.906206	1.686027
H	2.898837	0.065310	1.350093
H	4.239724	-1.032526	1.597727
H	3.610533	1.967654	2.116177
H	3.883549	3.032693	0.755974
H	2.318957	-1.071018	-0.781706
H	3.718470	-2.111802	-0.625141
H	4.378964	4.085200	2.952674
H	5.594497	2.874458	3.282018
H	1.789548	-3.387651	0.118203
H	2.816456	-3.058023	1.499779
H	6.600825	5.023627	2.478088
H	5.717907	4.877397	0.962802
H	6.978785	3.717629	1.367424
H	-0.610261	1.392693	0.820557
H	-1.136890	0.288001	-3.292480
H	-3.947591	-1.997941	1.170568
H	1.561349	2.394318	0.268656
H	1.032985	1.310922	-3.839249
H	2.396541	2.357792	-2.057933

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	1.717773
S2	C15	1.740534
S2	C13	1.819517
O3	C15	1.356802
O3	C16	1.367052
O4	C15	1.195513
N5	C17	1.322565
N5	N6	1.312977
N6	C25	1.309109
C7	C9	1.523452
C7	H27	1.095550
C7	H26	1.094243
C7	C8	1.527042
C8	H28	1.093307
C8	H29	1.096116
C8	C10	1.525261
C9	H31	1.095603
C9	H30	1.093346
C9	C11	1.522071
C10	H33	1.096317
C10	C12	1.526385
C10	H32	1.093543
C11	H34	1.093833
C11	H35	1.094474
C11	C13	1.519214
C12	C14	1.521966
C12	H37	1.094520
C12	H36	1.093303
C13	H38	1.089379
C13	H39	1.091486
C14	H40	1.090872
C14	H41	1.091939
C14	H42	1.090663
C16	C17	1.404269
C16	C21	1.366191
C17	C18	1.474364
C18	C19	1.394017
C18	C20	1.393599
C19	C22	1.387280
C19	H43	1.082183
C20	C23	1.385799
C20	H44	1.082128
C21	H45	1.081368
C21	C25	1.389877
C22	H46	1.082118
C22	C24	1.387875
C23	C24	1.388825
C23	H47	1.081853
C24	H48	1.082167

Solvation input


CPCM Dielectric	-0.02985110Eh
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	-1856.32185892	Eh
Nuclear Repulsion	2481.72794076	Eh
Electronic Energy	-4338.04979968	Eh
One Electron Energy	-7475.45027407	Eh
Two Electron Energy	3137.40047439	Eh
Potential Energy	-3706.93438942	Eh
Kinetic Energy	1850.61253050	Eh
Virial Ratio	2.00308510
Dispersion correction	-0.026693094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.87360	-76.34172	2.53188
y	24.84915	-25.55671	-0.70756
z	10.50791	-8.72684	1.78106
μ [Debye]			8.07125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32185892	Eh
Final Single Point Energy	-1856.34855201
CPCM Dielectric	-0.0298511	Eh
Nuclear Repulsion	2481.72794076	Eh
Dispersion correction	-0.026693094	Eh

Report data

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