pyridate_CONF287_water

Title:	pyridate_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375536
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_CONF287_water
Cl	-6.088319	-1.148619	0.256212
S	1.141903	-2.612674	0.523453
O	-1.109578	-1.804903	-0.228389
O	-0.305869	-0.608299	1.500966
N	-3.195028	1.087652	-0.843423
N	-4.380545	0.624089	-0.523177
C	3.673601	0.090274	0.231812
C	4.250072	0.883113	1.399487
C	4.093074	-1.375646	0.192623
C	3.858507	2.358784	1.383179
C	3.716424	-2.193492	1.424724
C	4.502952	3.168842	0.264156
C	2.262768	-2.073744	1.857016
C	4.063045	4.624915	0.267862
C	-0.178190	-1.494716	0.707594
C	-2.208550	-0.994530	-0.319829
C	-2.112329	0.330452	-0.769644
C	-0.837262	0.959161	-1.160853
C	-0.509622	2.213034	-0.648505
C	0.029805	0.336133	-2.057548
C	-3.434498	-1.500384	0.007973
C	0.668712	2.835947	-1.028518
C	1.202612	0.968951	-2.443294
C	1.524250	2.218290	-1.931225
C	-4.500187	-0.618775	-0.128819
H	3.977084	0.548567	-0.712961
H	2.580392	0.166923	0.253338
H	5.342379	0.794300	1.401026
H	3.911551	0.442572	2.342011
H	5.177222	-1.439118	0.063569
H	3.661124	-1.839382	-0.698347
H	4.129382	2.812613	2.341633
H	2.767588	2.439537	1.310665
H	3.971294	-3.242621	1.256962
H	4.312343	-1.878278	2.285036
H	5.591416	3.114348	0.364825
H	4.267731	2.727028	-0.707654
H	2.067869	-2.696121	2.728979
H	2.012151	-1.046591	2.117274
H	2.983575	4.713710	0.127589
H	4.543939	5.192292	-0.530092
H	4.310233	5.112979	1.212773
H	-1.171554	2.697879	0.056992
H	-0.219016	-0.627866	-2.482301
H	-3.560461	-2.514893	0.360805
H	0.918719	3.806059	-0.619278
H	1.864208	0.484112	-3.148700
H	2.441602	2.708104	-2.230751

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	1.717890
S2	C13	1.823506
S2	C15	1.739650
O3	C16	1.368505
O3	C15	1.356379
O4	C15	1.196443
N5	C17	1.323266
N5	N6	1.312592
N6	C25	1.309406
C7	C8	1.524591
C7	H27	1.096104
C7	H26	1.093037
C7	C9	1.525259
C8	C10	1.526825
C8	H28	1.095913
C8	H29	1.094086
C9	H30	1.093646
C9	H31	1.093371
C9	C11	1.526044
C10	H32	1.094517
C10	H33	1.096305
C10	C12	1.524374
C11	C13	1.521293
C11	H34	1.092600
C11	H35	1.092985
C12	C14	1.521079
C12	H37	1.093135
C12	H36	1.094467
C13	H39	1.088846
C13	H38	1.088879
C14	H42	1.091863
C14	H40	1.092161
C14	H41	1.090828
C16	C17	1.402558
C16	C21	1.366123
C17	C18	1.474488
C18	C20	1.394285
C18	C19	1.393573
C19	C22	1.385966
C19	H43	1.082107
C20	C23	1.387348
C20	H44	1.082414
C21	H45	1.081474
C21	C25	1.389834
C22	H46	1.082173
C22	C24	1.388642
C23	C24	1.387989
C23	H47	1.081839
C24	H48	1.082205

Solvation input


CPCM Dielectric	-0.03008191Eh
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	-1856.31984275	Eh
Nuclear Repulsion	2533.96947870	Eh
Electronic Energy	-4390.28932145	Eh
One Electron Energy	-7580.13276380	Eh
Two Electron Energy	3189.84344235	Eh
Potential Energy	-3706.92927106	Eh
Kinetic Energy	1850.60942831	Eh
Virial Ratio	2.00308569
Dispersion correction	-0.028301801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.91517	-67.21383	2.70134
y	22.00990	-23.83032	-1.82042
z	6.24397	-5.93797	0.30600
μ [Debye]			8.31632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31984275	Eh
Final Single Point Energy	-1856.34814455
CPCM Dielectric	-0.03008191	Eh
Nuclear Repulsion	2533.9694787	Eh
Dispersion correction	-0.028301801	Eh

Report data

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