pyridate_CONF77_water

Title:	pyridate_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375468
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_CONF77_water
Cl	-5.281130	-0.656371	1.277421
S	1.413532	-2.632864	0.400846
O	-0.506957	-1.208096	-0.357450
O	-0.204517	-1.135807	1.878901
N	-3.019428	1.241103	-1.136882
N	-4.028363	0.863619	-0.391903
C	4.920769	-0.107300	1.883878
C	4.021328	1.100234	1.617788
C	4.253108	-1.459158	1.643406
C	3.390147	1.110692	0.229900
C	3.011241	-1.689465	2.495366
C	2.537717	2.342507	-0.054095
C	2.171878	-2.870245	2.039421
C	1.287333	2.432932	0.809463
C	0.117811	-1.539385	0.801641
C	-1.695937	-0.542883	-0.327754
C	-1.864905	0.589981	-1.141153
C	-0.823675	1.145021	-2.027283
C	0.001740	0.332829	-2.804888
C	-0.701518	2.531947	-2.131080
C	-2.749007	-0.969788	0.439212
C	0.930574	0.899814	-3.666055
C	0.230349	3.093343	-2.988404
C	1.049377	2.278997	-3.759871
C	-3.903920	-0.205945	0.354013
H	5.285672	-0.057734	2.914411
H	5.807050	-0.041098	1.245879
H	4.614213	2.011656	1.745588
H	3.240149	1.150690	2.381059
H	4.972661	-2.258514	1.840662
H	3.997135	-1.547297	0.583838
H	2.765306	0.221494	0.091638
H	4.183431	1.039860	-0.521812
H	3.307066	-1.879405	3.531346
H	2.384969	-0.796348	2.525438
H	3.141072	3.246152	0.078505
H	2.241572	2.328764	-1.106177
H	2.782485	-3.767239	1.919238
H	1.382007	-3.114833	2.748818
H	1.526452	2.522794	1.870093
H	0.658877	1.547566	0.688326
H	0.682682	3.300489	0.541557
H	-0.093684	-0.743688	-2.776592
H	-1.329597	3.175952	-1.530307
H	-2.700089	-1.850043	1.064958
H	1.557229	0.257509	-4.270666
H	0.318693	4.169988	-3.050671
H	1.776746	2.718086	-4.429962

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	1.718218
S2	C13	1.821089
S2	C15	1.742190
O3	C16	1.362741
O3	C15	1.357785
O4	C15	1.194680
N5	N6	1.309747
N5	C17	1.325482
N6	C25	1.309902
C7	H27	1.094038
C7	C9	1.526800
C7	H26	1.094353
C7	C8	1.529031
C8	C10	1.524707
C8	H28	1.094776
C8	H29	1.093329
C9	H31	1.093606
C9	H30	1.093452
C9	C11	1.523519
C10	H32	1.095544
C10	C12	1.524683
C10	H33	1.095166
C11	H34	1.094004
C11	H35	1.091228
C11	C13	1.518768
C12	H36	1.094621
C12	H37	1.093054
C12	C14	1.522291
C13	H38	1.091734
C13	H39	1.089479
C14	H41	1.092476
C14	H42	1.090886
C14	H40	1.090958
C16	C21	1.370927
C16	C17	1.404831
C17	C18	1.475620
C18	C20	1.396159
C18	C19	1.394860
C19	H43	1.081108
C19	C22	1.387737
C20	C23	1.385116
C20	H44	1.081737
C21	H45	1.081110
C21	C25	1.387278
C22	C24	1.387466
C22	H46	1.082038
C23	H47	1.082057
C23	C24	1.388930
C24	H48	1.082075

Solvation input


CPCM Dielectric	-0.02860404Eh
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	-1856.32035366	Eh
Nuclear Repulsion	2560.10256607	Eh
Electronic Energy	-4416.42291973	Eh
One Electron Energy	-7632.24061851	Eh
Two Electron Energy	3215.81769878	Eh
Potential Energy	-3706.91834915	Eh
Kinetic Energy	1850.59799549	Eh
Virial Ratio	2.00309217
Dispersion correction	-0.028628254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.50561	-53.80636	2.69925
y	11.96657	-13.74124	-1.77467
z	6.40186	-6.12212	0.27974
μ [Debye]			8.24173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32035366	Eh
Final Single Point Energy	-1856.34898191
CPCM Dielectric	-0.02860404	Eh
Nuclear Repulsion	2560.10256607	Eh
Dispersion correction	-0.028628254	Eh

Report data

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