pyridate_CONF86_water

Title:	pyridate_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375462
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_CONF86_water
Cl	-6.168654	-1.863854	-1.251122
S	0.391210	-1.801061	2.301567
O	-1.785473	-1.244080	1.165870
O	-0.228014	-2.001687	-0.271801
N	-3.164114	0.446212	-1.721279
N	-4.312745	-0.174179	-1.859883
C	4.582309	0.075661	-0.371265
C	4.793016	1.336883	0.457557
C	4.033735	-1.113419	0.412977
C	5.348827	2.489751	-0.369473
C	2.633755	-0.863225	0.961507
C	5.503661	3.796319	0.402310
C	2.038573	-2.107724	1.595627
C	6.518274	3.726592	1.534553
C	-0.552696	-1.705878	0.840132
C	-2.629232	-0.899255	0.146311
C	-2.320837	0.136418	-0.750384
C	-1.066367	0.911298	-0.690996
C	-0.317906	1.088746	-1.853437
C	-0.623298	1.479722	0.502489
C	-3.822228	-1.553842	0.023367
C	0.860499	1.817951	-1.820805
C	0.553010	2.215474	0.528207
C	1.298246	2.383569	-0.630165
C	-4.637564	-1.120644	-1.015459
H	5.534530	-0.210679	-0.828311
H	3.902925	0.297180	-1.202388
H	5.466907	1.107870	1.289300
H	3.848162	1.653662	0.911312
H	4.713512	-1.363691	1.233652
H	4.009122	-1.988525	-0.243108
H	4.685450	2.660032	-1.224086
H	6.317904	2.202018	-0.792374
H	2.654094	-0.062647	1.703590
H	1.991776	-0.517331	0.147274
H	5.802186	4.584449	-0.294164
H	4.529507	4.098587	0.800556
H	1.974714	-2.943655	0.898899
H	2.636590	-2.442129	2.445564
H	6.218457	3.022612	2.311847
H	6.646018	4.699036	2.012152
H	7.497119	3.412190	1.166033
H	-0.649743	0.643626	-2.782290
H	-1.204515	1.375845	1.409632
H	-4.106205	-2.357806	0.688684
H	1.438511	1.943547	-2.726771
H	0.885243	2.660235	1.456839
H	2.218448	2.953605	-0.606466

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	1.718178
S2	C13	1.818295
S2	C15	1.742358
O3	C15	1.356135
O3	C16	1.367602
O4	C15	1.195540
N5	C17	1.322772
N5	N6	1.312802
N6	C25	1.309334
C7	C8	1.523819
C7	C9	1.526395
C7	H26	1.094352
C7	H27	1.096083
C8	H29	1.094985
C8	H28	1.094702
C8	C10	1.523814
C9	H31	1.094013
C9	H30	1.094642
C9	C11	1.524279
C10	C12	1.525366
C10	H33	1.095785
C10	H32	1.095184
C11	C13	1.518265
C11	H34	1.091799
C11	H35	1.093049
C12	C14	1.521932
C12	H37	1.094962
C12	H36	1.093317
C13	H39	1.091716
C13	H38	1.090086
C14	H41	1.090902
C14	H42	1.092151
C14	H40	1.090717
C16	C17	1.404204
C16	C21	1.366323
C17	C18	1.475690
C18	C20	1.394210
C18	C19	1.393898
C19	C22	1.386161
C19	H43	1.082135
C20	C23	1.387693
C20	H44	1.082364
C21	C25	1.389818
C21	H45	1.081503
C22	H46	1.081964
C22	C24	1.388946
C23	H47	1.081919
C23	C24	1.387609
C24	H48	1.082716

Solvation input


CPCM Dielectric	-0.02945327Eh
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	-1856.32249592	Eh
Nuclear Repulsion	2483.19350603	Eh
Electronic Energy	-4339.51600195	Eh
One Electron Energy	-7478.33678843	Eh
Two Electron Energy	3138.82078648	Eh
Potential Energy	-3706.92724894	Eh
Kinetic Energy	1850.60475302	Eh
Virial Ratio	2.00308966
Dispersion correction	-0.027255097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.38824	-78.23349	2.15475
y	26.41901	-26.93685	-0.51785
z	8.88755	-6.74361	2.14394
μ [Debye]			7.83748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32249592	Eh
Final Single Point Energy	-1856.34975102
CPCM Dielectric	-0.02945327	Eh
Nuclear Repulsion	2483.19350603	Eh
Dispersion correction	-0.027255097	Eh

Report data

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