pyridate_CONF39_water

Title:	pyridate_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375514
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_CONF39_water
Cl	-6.269393	-2.073217	-0.880502
S	0.832827	-1.929087	1.328772
O	-1.330391	-1.733415	0.068535
O	-1.194201	-0.273104	1.777536
N	-3.638241	0.647883	-1.380013
N	-4.761529	-0.029759	-1.346675
C	3.818608	1.711092	1.022993
C	4.945402	1.695456	-0.004490
C	3.239006	0.335927	1.329684
C	6.211094	0.989416	0.468766
C	2.049471	0.411102	2.275111
C	7.347518	1.059077	-0.542976
C	1.511737	-0.944669	2.698676
C	8.624067	0.398356	-0.045063
C	-0.710821	-1.151716	1.125546
C	-2.483769	-1.160901	-0.391865
C	-2.503099	0.132493	-0.937105
C	-1.306994	0.989922	-1.028057
C	-0.103589	0.503650	-1.537849
C	-1.387976	2.317504	-0.610593
C	-3.641360	-1.885511	-0.352253
C	1.001969	1.337295	-1.626582
C	-0.280017	3.145224	-0.698582
C	0.916616	2.657748	-1.207455
C	-4.762969	-1.248247	-0.867762
H	3.014832	2.357908	0.658720
H	4.178062	2.170501	1.950091
H	5.196955	2.727335	-0.268817
H	4.586694	1.226255	-0.927828
H	4.005981	-0.307703	1.771247
H	2.938457	-0.143922	0.392028
H	5.997777	-0.060433	0.692951
H	6.539796	1.440049	1.412140
H	2.346524	0.929811	3.191915
H	1.252998	1.013260	1.829185
H	7.030753	0.585604	-1.477296
H	7.550760	2.106218	-0.787402
H	2.310584	-1.567942	3.104740
H	0.748708	-0.862932	3.471956
H	8.987096	0.877172	0.866356
H	9.422283	0.456227	-0.786299
H	8.463320	-0.657478	0.181465
H	-0.028385	-0.514775	-1.895968
H	-2.314762	2.700308	-0.203719
H	-3.678296	-2.884625	0.059527
H	1.930386	0.954331	-2.029548
H	-0.351174	4.172913	-0.367825
H	1.779781	3.306320	-1.279099

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	1.717571
S2	C13	1.818415
S2	C15	1.740246
O3	C15	1.356286
O3	C16	1.367487
O4	C15	1.196121
N5	N6	1.312283
N5	C17	1.323005
N6	C25	1.309226
C7	C8	1.525002
C7	H27	1.095342
C7	H26	1.094131
C7	C9	1.523508
C8	C10	1.524611
C8	H28	1.094496
C8	H29	1.096072
C9	H30	1.094298
C9	C11	1.521341
C9	H31	1.095346
C10	H33	1.095933
C10	C12	1.523133
C10	H32	1.094507
C11	H34	1.094454
C11	H35	1.093533
C11	C13	1.518776
C12	H37	1.094329
C12	H36	1.094290
C12	C14	1.521199
C13	H39	1.089429
C13	H38	1.091565
C14	H42	1.091760
C14	H41	1.090839
C14	H40	1.091668
C16	C21	1.366252
C16	C17	1.403755
C17	C18	1.474491
C18	C19	1.394465
C18	C20	1.394026
C19	C22	1.387478
C19	H43	1.082171
C20	H44	1.082136
C20	C23	1.385798
C21	C25	1.389195
C21	H45	1.081275
C22	C24	1.388002
C22	H46	1.082128
C23	H47	1.081946
C23	C24	1.388710
C24	H48	1.082050

Solvation input


CPCM Dielectric	-0.02964672Eh
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	-1856.32338780	Eh
Nuclear Repulsion	2456.09476240	Eh
Electronic Energy	-4312.41815020	Eh
One Electron Energy	-7424.22971432	Eh
Two Electron Energy	3111.81156413	Eh
Potential Energy	-3706.94007618	Eh
Kinetic Energy	1850.61668838	Eh
Virial Ratio	2.00308367
Dispersion correction	-0.025875957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.20494	-82.45175	2.75319
y	21.75712	-22.79506	-1.03794
z	10.05946	-8.99735	1.06211
μ [Debye]			7.95117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3233878	Eh
Final Single Point Energy	-1856.34926375
CPCM Dielectric	-0.02964672	Eh
Nuclear Repulsion	2456.0947624	Eh
Dispersion correction	-0.025875957	Eh

Report data

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