pyridate_CONF28_water

Title:	pyridate_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375538
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_CONF28_water
Cl	-5.809435	-0.210444	1.071542
S	1.007601	-3.085398	0.288091
O	-1.224713	-1.979442	-0.049405
O	0.199110	-0.701305	1.136083
N	-2.826455	1.160515	-0.876519
N	-3.991516	1.015821	-0.291301
C	4.322204	0.125501	1.517438
C	3.459427	1.292864	1.054022
C	4.566856	-0.929118	0.439607
C	3.265186	2.352608	2.131374
C	3.306344	-1.588722	-0.115164
C	2.357350	3.501925	1.702300
C	2.573843	-2.420020	0.926693
C	2.970659	4.406446	0.641590
C	-0.032735	-1.711820	0.540141
C	-2.147987	-0.972789	-0.119517
C	-1.904256	0.213631	-0.829718
C	-0.638468	0.484501	-1.534947
C	-0.090510	-0.454411	-2.407342
C	0.014503	1.699303	-1.334438
C	-3.359100	-1.146913	0.488381
C	1.100303	-0.181029	-3.063816
C	1.207752	1.964626	-1.987944
C	1.755121	1.023945	-2.850850
C	-4.254244	-0.093656	0.351370
H	3.867818	-0.333461	2.401405
H	5.291628	0.508486	1.850579
H	2.473431	0.931660	0.747930
H	3.908766	1.736167	0.159383
H	5.235083	-1.701575	0.831771
H	5.099615	-0.464692	-0.395168
H	4.238104	2.751903	2.438485
H	2.840508	1.873709	3.019130
H	2.637705	-0.828906	-0.525445
H	3.576845	-2.236941	-0.951301
H	1.410887	3.091642	1.334241
H	2.104357	4.105502	2.577823
H	3.157525	-3.297635	1.208766
H	2.361245	-1.871521	1.844000
H	3.891679	4.866832	1.004957
H	2.288829	5.212039	0.365096
H	3.215987	3.862770	-0.271729
H	-0.599662	-1.390775	-2.596621
H	-0.401845	2.431310	-0.654380
H	-3.595819	-2.041850	1.047110
H	1.515256	-0.913918	-3.742634
H	1.712319	2.907068	-1.819413
H	2.688257	1.231504	-3.357694

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	1.717820
S2	C15	1.741420
S2	C13	1.817596
O3	C16	1.367736
O3	C15	1.356465
O4	C15	1.195843
N5	N6	1.311786
N5	C17	1.322585
N6	C25	1.308813
C7	H27	1.094278
C7	H26	1.094765
C7	C9	1.527677
C7	C8	1.523770
C8	C10	1.523638
C8	H29	1.094898
C8	H28	1.093777
C9	H30	1.094079
C9	H31	1.093788
C9	C11	1.527003
C10	H32	1.095593
C10	C12	1.526172
C10	H33	1.094443
C11	H35	1.092009
C11	H34	1.092121
C11	C13	1.520881
C12	C14	1.522962
C12	H37	1.093092
C12	H36	1.095259
C13	H38	1.091081
C13	H39	1.089725
C14	H41	1.091018
C14	H40	1.091911
C14	H42	1.090835
C16	C21	1.366255
C16	C17	1.404059
C17	C18	1.474089
C18	C20	1.393671
C18	C19	1.393875
C19	C22	1.386986
C19	H43	1.082516
C20	C23	1.386113
C20	H44	1.082432
C21	C25	1.389030
C21	H45	1.081261
C22	H46	1.081714
C22	C24	1.387841
C23	H47	1.082214
C23	C24	1.388921
C24	H48	1.081996

Solvation input


CPCM Dielectric	-0.02923736Eh
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	-1856.32186300	Eh
Nuclear Repulsion	2556.97677600	Eh
Electronic Energy	-4413.29863900	Eh
One Electron Energy	-7626.36464116	Eh
Two Electron Energy	3213.06600216	Eh
Potential Energy	-3706.93966607	Eh
Kinetic Energy	1850.61780307	Eh
Virial Ratio	2.00308225
Dispersion correction	-0.028864427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	63.22165	-60.91520	2.30645
y	19.90079	-22.00164	-2.10085
z	4.60365	-4.52979	0.07386
μ [Debye]			7.93218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.321863	Eh
Final Single Point Energy	-1856.35072743
CPCM Dielectric	-0.02923736	Eh
Nuclear Repulsion	2556.976776	Eh
Dispersion correction	-0.028864427	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License