pyridate_CONF133_water

Title:	pyridate_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375605
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_CONF133_water
Cl	-6.140147	-0.599831	0.598913
S	0.818855	-3.152354	0.525042
O	-1.388192	-2.116975	-0.107222
O	-0.090640	-0.723726	1.094759
N	-3.087655	0.921547	-1.115499
N	-4.288245	0.716502	-0.626692
C	3.578623	0.629216	0.896204
C	4.609300	1.634072	1.390480
C	4.176652	-0.720896	0.519699
C	4.012049	3.011065	1.647549
C	3.126519	-1.702592	0.004749
C	5.027127	4.032364	2.142461
C	2.339036	-2.358974	1.131565
C	4.413538	5.403297	2.381430
C	-0.260301	-1.781969	0.565063
C	-2.353669	-1.161422	-0.273071
C	-2.120341	0.028935	-0.980644
C	-0.818423	0.376566	-1.579060
C	-0.139258	-0.519821	-2.401051
C	-0.263941	1.629523	-1.321826
C	-3.599378	-1.397065	0.237353
C	1.083010	-0.164435	-2.953851
C	0.961135	1.975826	-1.868435
C	1.637853	1.079009	-2.685480
C	-4.539721	-0.400221	0.008317
H	3.070795	1.039857	0.016770
H	2.802475	0.502901	1.658414
H	5.413866	1.721545	0.651928
H	5.078321	1.259619	2.306606
H	4.709452	-1.152486	1.373663
H	4.928741	-0.568749	-0.259238
H	3.199817	2.924901	2.377737
H	3.549554	3.379686	0.725057
H	2.448529	-1.169341	-0.666854
H	3.595148	-2.486625	-0.592987
H	5.486084	3.669430	3.067017
H	5.839769	4.117880	1.414535
H	2.914952	-3.158251	1.598746
H	2.066256	-1.663177	1.923761
H	5.154637	6.121021	2.735570
H	3.618842	5.356799	3.128510
H	3.977618	5.806395	1.465311
H	-0.567228	-1.487391	-2.630541
H	-0.782395	2.327022	-0.676898
H	-3.831244	-2.297082	0.790273
H	1.602386	-0.863662	-3.595422
H	1.390919	2.944810	-1.650671
H	2.595973	1.348667	-3.109881

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	1.717560
S2	C15	1.744745
S2	C13	1.818866
O3	C15	1.355114
O3	C16	1.368478
O4	C15	1.195509
N5	C17	1.323117
N5	N6	1.312399
N6	C25	1.309025
C7	C8	1.521953
C7	C9	1.523876
C7	H27	1.095137
C7	H26	1.095408
C8	C10	1.522794
C8	H28	1.095645
C8	H29	1.095209
C9	H30	1.095171
C9	C11	1.526984
C9	H31	1.093403
C10	C12	1.522620
C10	H33	1.095799
C10	H32	1.095591
C11	H34	1.093196
C11	H35	1.091609
C11	C13	1.523378
C12	C14	1.520873
C12	H36	1.094151
C12	H37	1.094338
C13	H39	1.089090
C13	H38	1.090312
C14	H40	1.090766
C14	H41	1.091711
C14	H42	1.091691
C16	C21	1.366694
C16	C17	1.404297
C17	C18	1.474429
C18	C19	1.392998
C18	C20	1.394102
C19	C22	1.387741
C19	H43	1.082597
C20	H44	1.082235
C20	C23	1.385467
C21	H45	1.081440
C21	C25	1.389389
C22	C24	1.387814
C22	H46	1.081796
C23	H47	1.082158
C23	C24	1.389169
C24	H48	1.082047

Solvation input


CPCM Dielectric	-0.02957288Eh
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	-1856.32130500	Eh
Nuclear Repulsion	2474.73432585	Eh
Electronic Energy	-4331.05563086	Eh
One Electron Energy	-7461.80544150	Eh
Two Electron Energy	3130.74981065	Eh
Potential Energy	-3706.93545135	Eh
Kinetic Energy	1850.61414634	Eh
Virial Ratio	2.00308393
Dispersion correction	-0.025736576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.14105	-69.74463	2.39643
y	26.91837	-28.89337	-1.97500
z	10.28317	-10.02263	0.26054
μ [Debye]			7.92102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.321305	Eh
Final Single Point Energy	-1856.34704158
CPCM Dielectric	-0.02957288	Eh
Nuclear Repulsion	2474.73432585	Eh
Dispersion correction	-0.025736576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License