pyridate_CONF108_water

Title:	pyridate_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375615
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_CONF108_water
Cl	-6.098578	-1.555029	-0.330542
S	1.157996	-2.344576	0.701791
O	-1.054927	-1.634590	-0.239263
O	-0.624037	-0.665985	1.745187
N	-3.378636	1.102372	-0.687357
N	-4.531459	0.479966	-0.597899
C	3.689714	1.551266	1.752473
C	4.941023	1.258229	0.929108
C	2.605653	0.476748	1.697128
C	4.681863	1.056068	-0.558023
C	3.109995	-0.900795	2.101164
C	5.958320	0.823922	-1.355423
C	2.030469	-1.957535	2.253535
C	5.698792	0.617178	-2.839416
C	-0.291910	-1.393808	0.856248
C	-2.224880	-0.932753	-0.354061
C	-2.232372	0.450334	-0.585415
C	-0.998458	1.247221	-0.711421
C	0.007758	0.870094	-1.599092
C	-0.848020	2.405695	0.047785
C	-3.412460	-1.600980	-0.263883
C	1.145869	1.651888	-1.730618
C	0.296339	3.177772	-0.079656
C	1.292442	2.804815	-0.971816
C	-4.550206	-0.815338	-0.408210
H	3.257919	2.501113	1.421677
H	3.983893	1.701071	2.795926
H	5.454386	0.378375	1.330116
H	5.640966	2.090005	1.057003
H	2.177513	0.432381	0.691387
H	1.789646	0.774637	2.361307
H	4.161155	1.933104	-0.958018
H	4.006548	0.207241	-0.711360
H	3.858088	-1.257347	1.388887
H	3.618313	-0.836292	3.068770
H	6.632012	1.674949	-1.216032
H	6.483440	-0.046950	-0.951205
H	2.467135	-2.906653	2.565456
H	1.289015	-1.683589	3.003920
H	5.060397	-0.251363	-3.012538
H	6.625630	0.458244	-3.392233
H	5.198790	1.482887	-3.278283
H	-0.103181	-0.017406	-2.208365
H	-1.621289	2.697290	0.746295
H	-3.459844	-2.665814	-0.080341
H	1.920059	1.357664	-2.426822
H	0.409798	4.072197	0.518224
H	2.184243	3.409384	-1.071833

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	1.717740
S2	C13	1.821790
S2	C15	1.740702
O3	C15	1.356582
O3	C16	1.369140
O4	C15	1.195929
N5	N6	1.313161
N5	C17	1.322674
N6	C25	1.309254
C7	H27	1.094430
C7	H26	1.094569
C7	C8	1.526294
C7	C9	1.527364
C8	C10	1.523021
C8	H29	1.094591
C8	H28	1.094757
C9	C11	1.521588
C9	H30	1.093978
C9	H31	1.093499
C10	H32	1.095593
C10	C12	1.522853
C10	H33	1.095477
C11	C13	1.518319
C11	H35	1.094901
C11	H34	1.092754
C12	C14	1.520636
C12	H36	1.094321
C12	H37	1.094331
C13	H38	1.090320
C13	H39	1.089898
C14	H42	1.091814
C14	H40	1.091734
C14	H41	1.090823
C16	C17	1.402323
C16	C21	1.365652
C17	C18	1.474263
C18	C19	1.393792
C18	C20	1.393229
C19	C22	1.387010
C19	H43	1.082209
C20	C23	1.386327
C20	H44	1.082076
C21	C25	1.390155
C21	H45	1.081575
C22	C24	1.387986
C22	H46	1.081960
C23	H47	1.081818
C23	C24	1.388261
C24	H48	1.082043

Solvation input


CPCM Dielectric	-0.03000061Eh
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	-1856.32199903	Eh
Nuclear Repulsion	2525.51199047	Eh
Electronic Energy	-4381.83398950	Eh
One Electron Energy	-7563.25235827	Eh
Two Electron Energy	3181.41836877	Eh
Potential Energy	-3706.94072230	Eh
Kinetic Energy	1850.61872327	Eh
Virial Ratio	2.00308182
Dispersion correction	-0.028192778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.41214	-71.65723	2.75491
y	16.66092	-18.21101	-1.55010
z	2.15683	-1.68900	0.46783
μ [Debye]			8.12231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32199903	Eh
Final Single Point Energy	-1856.35019181
CPCM Dielectric	-0.03000061	Eh
Nuclear Repulsion	2525.51199047	Eh
Dispersion correction	-0.028192778	Eh

Report data

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