pyridate_CONF159_water

Title:	pyridate_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375591
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_CONF159_water
Cl	-6.151474	-2.253762	-1.168499
S	0.969320	-2.131584	0.995966
O	-1.227407	-1.810629	-0.175439
O	-1.123390	-0.694567	1.779418
N	-3.693776	0.666492	-1.110819
N	-4.774797	-0.071089	-1.212503
C	3.888723	1.562977	1.199881
C	4.963845	1.737004	0.131128
C	3.324257	0.150760	1.295734
C	6.239477	0.947143	0.401641
C	2.162011	0.055850	2.273171
C	7.325203	1.130760	-0.655179
C	1.657643	-1.359730	2.492292
C	7.877641	2.546292	-0.742988
C	-0.612965	-1.406382	0.964859
C	-2.419821	-1.229814	-0.507408
C	-2.523476	0.141958	-0.784601
C	-1.380118	1.070249	-0.710180
C	-1.528394	2.276444	-0.028055
C	-0.161335	0.771388	-1.317971
C	-3.531528	-2.017444	-0.612852
C	-0.471465	3.168949	0.050582
C	0.892560	1.670640	-1.241130
C	0.740962	2.868469	-0.556217
C	-4.696287	-1.359079	-0.988610
H	3.069105	2.257486	0.991795
H	4.293336	1.859673	2.173730
H	5.202641	2.801020	0.050890
H	4.555650	1.445088	-0.843858
H	4.106324	-0.548660	1.605917
H	2.998997	-0.173884	0.301569
H	6.002082	-0.117898	0.473041
H	6.637987	1.234080	1.381686
H	2.477186	0.430895	3.251858
H	1.341994	0.702313	1.948351
H	8.147047	0.443504	-0.436605
H	6.933767	0.829615	-1.632121
H	2.474879	-2.022455	2.783723
H	0.908972	-1.413659	3.282034
H	8.268071	2.877859	0.221619
H	7.120456	3.266386	-1.055809
H	8.694457	2.605823	-1.463758
H	-2.467777	2.512057	0.454499
H	-0.035128	-0.145625	-1.878752
H	-3.503771	-3.079387	-0.409345
H	-0.595018	4.100241	0.587071
H	1.833240	1.435620	-1.721971
H	1.564895	3.567427	-0.497409

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	1.717669
S2	C13	1.818939
S2	C15	1.740836
O3	C15	1.356921
O3	C16	1.367260
O4	C15	1.196127
N5	C17	1.323313
N5	N6	1.312620
N6	C25	1.309660
C7	H27	1.095501
C7	H26	1.094265
C7	C8	1.525911
C7	C9	1.523866
C8	H28	1.093431
C8	H29	1.096556
C8	C10	1.524564
C9	H30	1.094089
C9	C11	1.521580
C9	H31	1.095241
C10	H33	1.096189
C10	H32	1.093511
C10	C12	1.526232
C11	C13	1.518640
C11	H34	1.094451
C11	H35	1.093549
C12	H37	1.094681
C12	H36	1.093400
C12	C14	1.522048
C13	H38	1.091793
C13	H39	1.089545
C14	H41	1.090744
C14	H42	1.090982
C14	H40	1.092172
C16	C17	1.403331
C16	C21	1.366518
C17	C18	1.474629
C18	C20	1.394331
C18	C19	1.393624
C19	H43	1.082041
C19	C22	1.385586
C20	C23	1.387535
C20	H44	1.082274
C21	H45	1.081623
C21	C25	1.389713
C22	H46	1.081846
C22	C24	1.388695
C23	C24	1.388122
C23	H47	1.082276
C24	H48	1.082066

Solvation input


CPCM Dielectric	-0.02977833Eh
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	-1856.32208479	Eh
Nuclear Repulsion	2459.34974014	Eh
Electronic Energy	-4315.67182494	Eh
One Electron Energy	-7430.72740615	Eh
Two Electron Energy	3115.05558122	Eh
Potential Energy	-3706.92769982	Eh
Kinetic Energy	1850.60561503	Eh
Virial Ratio	2.00308897
Dispersion correction	-0.026088164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.30196	-80.44087	2.86109
y	26.49306	-27.59237	-1.09931
z	10.46059	-9.65755	0.80304
μ [Debye]			8.05360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32208479	Eh
Final Single Point Energy	-1856.34817296
CPCM Dielectric	-0.02977833	Eh
Nuclear Repulsion	2459.34974014	Eh
Dispersion correction	-0.026088164	Eh

Report data

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