pyridate_CONF199_water

Title:	pyridate_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375571
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_CONF199_water
Cl	-6.415158	-1.789967	-0.278236
S	0.494672	0.065875	1.902909
O	-1.577357	-0.852510	0.811342
O	-1.357805	1.370554	0.520296
N	-3.368041	-0.743251	-2.329746
N	-4.581322	-1.071465	-1.948113
C	4.324170	1.335596	1.215439
C	5.526545	0.470101	0.853742
C	3.160029	1.146989	0.250715
C	6.776443	0.756767	1.680457
C	1.952507	2.029249	0.544361
C	6.630536	0.469337	3.169994
C	1.235748	1.726187	1.851408
C	7.925487	0.697086	3.936041
C	-0.943331	0.339808	0.962435
C	-2.591220	-0.924041	-0.102972
C	-2.368806	-0.676416	-1.467727
C	-1.044626	-0.308549	-2.001058
C	-0.916596	0.826748	-2.798325
C	0.081539	-1.075667	-1.709352
C	-3.842433	-1.281408	0.311871
C	0.326744	1.198689	-3.284543
C	1.321828	-0.705589	-2.207866
C	1.448445	0.434857	-2.988151
C	-4.806296	-1.346217	-0.688594
H	4.623442	2.389736	1.214640
H	4.004350	1.110784	2.236750
H	5.764069	0.619757	-0.204312
H	5.256509	-0.586646	0.955398
H	2.856337	0.095050	0.238165
H	3.502715	1.367140	-0.764464
H	7.067358	1.803998	1.542069
H	7.605452	0.159985	1.286748
H	2.270910	3.075204	0.592128
H	1.240844	1.968928	-0.282368
H	5.845571	1.097981	3.598332
H	6.300099	-0.565077	3.307653
H	1.918907	1.742849	2.701252
H	0.455231	2.455655	2.064158
H	8.266806	1.729526	3.837799
H	8.724788	0.052282	3.565742
H	7.804817	0.492159	5.000581
H	-1.787362	1.429473	-3.021099
H	-0.008110	-1.973873	-1.111835
H	-4.068770	-1.488342	1.348917
H	0.420222	2.088693	-3.892504
H	2.190778	-1.309061	-1.982482
H	2.419455	0.728125	-3.364680

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	1.718646
S2	C13	1.818923
S2	C15	1.739938
O3	C16	1.367116
O3	C15	1.358838
O4	C15	1.195706
N5	C17	1.321368
N5	N6	1.313552
N6	C25	1.308621
C7	H27	1.093573
C7	C9	1.523643
C7	H26	1.095799
C7	C8	1.524996
C8	H29	1.095430
C8	H28	1.094666
C8	C10	1.525739
C9	H31	1.093841
C9	C11	1.524047
C9	H30	1.094971
C10	H32	1.095662
C10	H33	1.094720
C10	C12	1.524016
C11	H34	1.094388
C11	H35	1.092513
C11	C13	1.521171
C12	H37	1.094601
C12	C14	1.521708
C12	H36	1.093086
C13	H38	1.090513
C13	H39	1.089308
C14	H42	1.090780
C14	H41	1.091685
C14	H40	1.091825
C16	C21	1.365774
C16	C17	1.404757
C17	C18	1.474185
C18	C19	1.393171
C18	C20	1.393488
C19	C22	1.385872
C19	H43	1.082192
C20	H44	1.082514
C20	C23	1.387008
C21	C25	1.390742
C21	H45	1.081441
C22	H46	1.081879
C22	C24	1.389065
C23	C24	1.387622
C23	H47	1.081689
C24	H48	1.081961

Solvation input


CPCM Dielectric	-0.02964292Eh
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	-1856.32181480	Eh
Nuclear Repulsion	2448.08789798	Eh
Electronic Energy	-4304.40971277	Eh
One Electron Energy	-7408.15740550	Eh
Two Electron Energy	3103.74769273	Eh
Potential Energy	-3706.93555647	Eh
Kinetic Energy	1850.61374168	Eh
Virial Ratio	2.00308442
Dispersion correction	-0.025851781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.85421	-83.32406	2.53015
y	19.65581	-19.38386	0.27195
z	17.91569	-16.03200	1.88369
μ [Debye]			8.04747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3218148	Eh
Final Single Point Energy	-1856.34766658
CPCM Dielectric	-0.02964292	Eh
Nuclear Repulsion	2448.08789798	Eh
Dispersion correction	-0.025851781	Eh

Report data

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