pyridate_CONF105_water

Title:	pyridate_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375618
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_CONF105_water
Cl	-6.319898	-1.450519	-0.464942
S	0.904139	-2.621503	0.853426
O	-1.315561	-1.923471	-0.083323
O	-0.682432	-0.652081	1.665848
N	-3.370699	0.912093	-1.005714
N	-4.574666	0.401261	-0.900716
C	4.507710	0.248974	0.045134
C	5.330287	0.987932	1.092736
C	3.757881	-0.969369	0.573718
C	6.190702	2.107431	0.510780
C	2.719214	-0.642934	1.638503
C	5.420453	3.187079	-0.247177
C	1.956067	-1.862840	2.127792
C	4.353098	3.883169	0.584386
C	-0.468377	-1.551359	0.908152
C	-2.406814	-1.141046	-0.341336
C	-2.287474	0.193724	-0.759561
C	-0.991183	0.873527	-0.934276
C	0.033570	0.289573	-1.677087
C	-0.794423	2.127382	-0.359184
C	-3.652248	-1.694741	-0.232686
C	1.238057	0.957441	-1.842281
C	0.413596	2.787102	-0.520826
C	1.431553	2.204213	-1.263636
C	-4.711607	-0.851974	-0.546824
H	5.170632	-0.073054	-0.764320
H	3.787999	0.934311	-0.409969
H	5.984166	0.273869	1.603935
H	4.673354	1.395508	1.866075
H	4.472582	-1.692043	0.980969
H	3.267098	-1.465701	-0.268898
H	6.936581	1.670641	-0.160743
H	6.753583	2.578318	1.322903
H	3.204657	-0.207635	2.515695
H	2.022103	0.113767	1.267130
H	6.134196	3.931298	-0.609923
H	4.960513	2.759197	-1.142383
H	2.642822	-2.658891	2.420747
H	1.337032	-1.642325	2.996160
H	3.875873	4.685135	0.019389
H	4.780067	4.326826	1.486146
H	3.565538	3.196345	0.898757
H	-0.110901	-0.671550	-2.153491
H	-1.582093	2.581681	0.227306
H	-3.797691	-2.718972	0.082491
H	2.026178	0.502859	-2.427652
H	0.560965	3.756787	-0.064050
H	2.373321	2.722079	-1.392803

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	1.718011
S2	C13	1.818277
S2	C15	1.741265
O3	C16	1.367331
O3	C15	1.356175
O4	C15	1.195250
N5	N6	1.312063
N5	C17	1.322884
N6	C25	1.309424
C7	H27	1.093064
C7	H26	1.094707
C7	C9	1.525124
C7	C8	1.523208
C8	H29	1.093495
C8	H28	1.094883
C8	C10	1.527175
C9	H30	1.094947
C9	H31	1.094173
C9	C11	1.522878
C10	H33	1.094584
C10	C12	1.527554
C10	H32	1.094561
C11	H34	1.092980
C11	H35	1.093836
C11	C13	1.519858
C12	H36	1.093104
C12	H37	1.093628
C12	C14	1.521606
C13	H39	1.088988
C13	H38	1.091399
C14	H40	1.090924
C14	H41	1.091927
C14	H42	1.091241
C16	C21	1.367293
C16	C17	1.403839
C17	C18	1.474119
C18	C19	1.393876
C18	C20	1.393412
C19	C22	1.387129
C19	H43	1.082400
C20	C23	1.385882
C20	H44	1.082027
C21	H45	1.081452
C21	C25	1.389669
C22	H46	1.081868
C22	C24	1.388060
C23	H47	1.081966
C23	C24	1.388439
C24	H48	1.082495

Solvation input


CPCM Dielectric	-0.02957339Eh
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	-1856.32159344	Eh
Nuclear Repulsion	2504.33463320	Eh
Electronic Energy	-4360.65622665	Eh
One Electron Energy	-7520.64981206	Eh
Two Electron Energy	3159.99358541	Eh
Potential Energy	-3706.94074332	Eh
Kinetic Energy	1850.61914987	Eh
Virial Ratio	2.00308137
Dispersion correction	-0.027983443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.90531	-74.22534	2.67997
y	24.79169	-26.36678	-1.57509
z	8.23724	-7.67321	0.56402
μ [Debye]			8.03033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32159344	Eh
Final Single Point Energy	-1856.34957689
CPCM Dielectric	-0.02957339	Eh
Nuclear Repulsion	2504.3346332	Eh
Dispersion correction	-0.027983443	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License