pyridate_CONF410_water

Title:	pyridate_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375508
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_CONF410_water
Cl	-6.187902	-1.822572	-1.045010
S	1.101659	-2.243678	0.578603
O	-1.205558	-1.772092	-0.285002
O	-0.888629	-0.996724	1.809567
N	-3.576897	0.936742	-0.661795
N	-4.699039	0.275031	-0.820044
C	4.172725	0.100028	0.943107
C	4.965599	0.731536	-0.194113
C	4.174465	-1.421703	0.874778
C	5.051391	2.249121	-0.107510
C	3.420426	-2.108548	2.009612
C	5.831366	2.872856	-1.257389
C	1.942471	-1.758652	2.120155
C	5.921831	4.387804	-1.159009
C	-0.473385	-1.559696	0.839276
C	-2.377983	-1.088386	-0.442458
C	-2.422250	0.314826	-0.489755
C	-1.229638	1.166205	-0.325149
C	-0.052403	0.911372	-1.027279
C	-1.283856	2.247393	0.552928
C	-3.534864	-1.796204	-0.610861
C	1.059523	1.719094	-0.836667
C	-0.170993	3.051073	0.739599
C	1.004562	2.785229	0.049899
C	-4.679551	-1.034083	-0.809541
H	3.146516	0.480783	0.913760
H	4.590516	0.418826	1.904231
H	4.511252	0.447182	-1.149781
H	5.978721	0.314778	-0.204523
H	5.208465	-1.776742	0.897690
H	3.776088	-1.741714	-0.093672
H	5.517662	2.533083	0.842291
H	4.041005	2.672250	-0.086574
H	3.532154	-3.192011	1.921984
H	3.873630	-1.833557	2.965774
H	6.839536	2.448218	-1.283765
H	5.360459	2.595433	-2.205384
H	1.486521	-2.293486	2.951868
H	1.794748	-0.690321	2.271821
H	6.486244	4.812194	-1.990357
H	6.416095	4.696577	-0.235849
H	4.930530	4.845329	-1.168373
H	-0.001686	0.099558	-1.741316
H	-2.192419	2.449093	1.104986
H	-3.553802	-2.877018	-0.582720
H	1.969976	1.514945	-1.385526
H	-0.219801	3.882090	1.430683
H	1.874971	3.410104	0.201628

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	1.718221
S2	C13	1.821702
S2	C15	1.736820
O3	C15	1.358378
O3	C16	1.366319
O4	C15	1.196173
N5	N6	1.312291
N5	C17	1.322720
N6	C25	1.309301
C7	C8	1.523391
C7	H26	1.094961
C7	H27	1.095418
C7	C9	1.523265
C8	C10	1.522473
C8	H28	1.095714
C8	H29	1.095542
C9	H31	1.094992
C9	H30	1.093496
C9	C11	1.525837
C10	H32	1.095520
C10	H33	1.095608
C10	C12	1.523033
C11	C13	1.522826
C11	H35	1.093279
C11	H34	1.092728
C12	H36	1.094267
C12	H37	1.094263
C12	C14	1.520832
C13	H39	1.089108
C13	H38	1.088891
C14	H42	1.091831
C14	H41	1.091724
C14	H40	1.090783
C16	C21	1.366653
C16	C17	1.404707
C17	C18	1.474539
C18	C19	1.394205
C18	C20	1.393889
C19	C22	1.387490
C19	H43	1.082341
C20	H44	1.082099
C20	C23	1.385356
C21	C25	1.389464
C21	H45	1.081346
C22	C24	1.387683
C22	H46	1.082519
C23	C24	1.388628
C23	H47	1.081928
C24	H48	1.082175

Solvation input


CPCM Dielectric	-0.03022714Eh
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	-1856.32171315	Eh
Nuclear Repulsion	2469.06710930	Eh
Electronic Energy	-4325.38882245	Eh
One Electron Energy	-7449.97519934	Eh
Two Electron Energy	3124.58637689	Eh
Potential Energy	-3706.93005933	Eh
Kinetic Energy	1850.60834618	Eh
Virial Ratio	2.00308729
Dispersion correction	-0.025537877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.98230	-75.98578	2.99652
y	24.20976	-25.59656	-1.38679
z	6.30453	-5.89333	0.41120
μ [Debye]			8.45752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32171315	Eh
Final Single Point Energy	-1856.34725102
CPCM Dielectric	-0.03022714	Eh
Nuclear Repulsion	2469.0671093	Eh
Dispersion correction	-0.025537877	Eh

Report data

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