pyridate_CONF358_octanol

Title:	pyridate_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375710
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_CONF358_octanol
Cl	-6.380235	-1.842039	-0.661989
S	0.814292	-2.332625	1.081117
O	-1.374808	-1.859570	-0.052414
O	-1.002240	-0.494768	1.698717
N	-3.615438	0.732684	-1.211663
N	-4.774924	0.125362	-1.130050
C	4.282440	0.733724	0.323861
C	5.087039	1.482260	1.379946
C	3.536228	-0.490692	0.846545
C	5.770697	2.742139	0.852637
C	2.427057	-0.174102	1.842150
C	6.792782	2.523163	-0.261025
C	1.714131	-1.410327	2.365653
C	7.958967	1.630843	0.138533
C	-0.648459	-1.386450	0.988122
C	-2.514974	-1.194877	-0.400159
C	-2.488662	0.123522	-0.882630
C	-1.248763	0.908624	-1.026440
C	-0.124528	0.377109	-1.656187
C	-1.209990	2.213359	-0.538266
C	-3.712722	-1.846885	-0.312756
C	1.024184	1.143516	-1.788941
C	-0.057563	2.972069	-0.666670
C	1.062079	2.438428	-1.290552
C	-4.823784	-1.114631	-0.715114
H	4.949442	0.406376	-0.478847
H	3.568438	1.421988	-0.141584
H	5.827852	0.806079	1.820042
H	4.430858	1.777281	2.203600
H	4.250245	-1.181163	1.309525
H	3.108288	-1.026279	-0.006233
H	6.265723	3.249252	1.687327
H	5.001383	3.435116	0.495643
H	2.836606	0.338889	2.716823
H	1.704082	0.515128	1.395804
H	6.303518	2.109937	-1.147707
H	7.180551	3.498822	-0.567639
H	2.428956	-2.130918	2.767935
H	1.016648	-1.173931	3.168892
H	8.702464	1.574344	-0.658346
H	7.641968	0.609243	0.355459
H	8.463700	2.012865	1.028886
H	-0.145654	-0.622279	-2.071635
H	-2.079165	2.629726	-0.045214
H	-3.788053	-2.861690	0.053588
H	1.889604	0.727869	-2.288507
H	-0.033303	3.981357	-0.276782
H	1.961448	3.032469	-1.390385

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	1.718861
S2	C13	1.819444
S2	C15	1.744573
O3	C16	1.364816
O3	C15	1.354304
O4	C15	1.193819
N5	C17	1.322484
N5	N6	1.311453
N6	C25	1.308488
C7	C8	1.524140
C7	C9	1.526180
C7	H26	1.093795
C7	H27	1.095511
C8	C10	1.527330
C8	H29	1.093626
C8	H28	1.095312
C9	H30	1.095865
C9	C11	1.523719
C9	H31	1.094174
C10	H32	1.094953
C10	H33	1.095220
C10	C12	1.527367
C11	H34	1.093592
C11	C13	1.520056
C11	H35	1.094055
C12	C14	1.521798
C12	H37	1.093749
C12	H36	1.093773
C13	H39	1.089752
C13	H38	1.091814
C14	H42	1.092440
C14	H40	1.091328
C14	H41	1.091427
C16	C17	1.404153
C16	C21	1.366512
C17	C18	1.474590
C18	C20	1.393611
C18	C19	1.393913
C19	C22	1.387279
C19	H43	1.082506
C20	C23	1.385719
C20	H44	1.082556
C21	H45	1.081532
C21	C25	1.390161
C22	H46	1.082257
C22	C24	1.388029
C23	H47	1.082249
C23	C24	1.388380
C24	H48	1.082458

Solvation input


CPCM Dielectric	-0.02512596Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33113061	Eh
Nuclear Repulsion	2459.10762134	Eh
Electronic Energy	-4315.43875195	Eh
One Electron Energy	-7430.17388470	Eh
Two Electron Energy	3114.73513275	Eh
Potential Energy	-3706.93913889	Eh
Kinetic Energy	1850.60800828	Eh
Virial Ratio	2.00309256
Dispersion correction	-0.025968557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.87148	-82.23859	2.63289
y	24.33025	-25.48367	-1.15341
z	9.91202	-9.15017	0.76186
μ [Debye]			7.55855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33113061	Eh
Final Single Point Energy	-1856.35709917
CPCM Dielectric	-0.02512596	Eh
Nuclear Repulsion	2459.10762134	Eh
Dispersion correction	-0.025968557	Eh

Report data

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