pyridate_CONF187_octanol

Title:	pyridate_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375776
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_CONF187_octanol
Cl	-6.310163	-0.711945	0.595890
S	0.827996	-2.817815	0.585597
O	-1.490191	-2.061404	-0.030958
O	-0.290788	-0.441739	0.970451
N	-3.380431	0.701157	-1.402079
N	-4.553780	0.510719	-0.847570
C	3.861226	0.900335	1.280697
C	5.105548	1.725964	1.584192
C	4.166240	-0.320941	0.421365
C	4.818394	2.990156	2.383283
C	2.932931	-1.109871	-0.010214
C	6.065161	3.823581	2.653010
C	2.273521	-1.861333	1.135638
C	5.774926	5.097395	3.431798
C	-0.375520	-1.555950	0.550876
C	-2.517398	-1.203784	-0.299027
C	-2.368072	-0.119068	-1.179078
C	-1.101766	0.181275	-1.873269
C	-0.416377	-0.809417	-2.573877
C	-0.583118	1.473602	-1.826594
C	-3.736150	-1.427810	0.277705
C	0.777794	-0.509436	-3.212670
C	0.614724	1.766191	-2.459115
C	1.299016	0.775012	-3.150661
C	-4.732926	-0.519274	-0.060368
H	3.127266	1.526522	0.761124
H	3.390092	0.597470	2.221328
H	5.592137	2.000056	0.641366
H	5.828842	1.107665	2.127322
H	4.863332	-0.982861	0.946499
H	4.688016	0.008049	-0.482380
H	4.346063	2.723323	3.335158
H	4.085954	3.601008	1.843813
H	2.213036	-0.429196	-0.472474
H	3.215726	-1.830778	-0.780881
H	6.794980	3.218791	3.200402
H	6.540387	4.079916	1.700778
H	2.952795	-2.605664	1.555910
H	1.964348	-1.212901	1.954881
H	5.074214	5.740729	2.895419
H	6.683164	5.677061	3.605080
H	5.336019	4.877950	4.407228
H	-0.818806	-1.812202	-2.643401
H	-1.107577	2.246283	-1.279037
H	-3.905959	-2.250071	0.959550
H	1.300928	-1.283571	-3.758640
H	1.016560	2.769767	-2.408393
H	2.236223	1.004413	-3.641193

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	1.719149
S2	C15	1.744121
S2	C13	1.818501
O3	C16	1.364744
O3	C15	1.355177
O4	C15	1.193603
N5	N6	1.311676
N5	C17	1.321881
N6	C25	1.308689
C7	C8	1.523847
C7	H27	1.094752
C7	C9	1.524139
C7	H26	1.095794
C8	H28	1.095818
C8	C10	1.522887
C8	H29	1.095645
C9	H30	1.095373
C9	H31	1.094184
C9	C11	1.526343
C10	H33	1.095736
C10	C12	1.523738
C10	H32	1.095611
C11	H35	1.092523
C11	C13	1.520688
C11	H34	1.093276
C12	H37	1.094666
C12	C14	1.520970
C12	H36	1.094552
C13	H38	1.091820
C13	H39	1.089592
C14	H40	1.092052
C14	H41	1.091300
C14	H42	1.091906
C16	C21	1.366808
C16	C17	1.404776
C17	C18	1.475004
C18	C20	1.393299
C18	C19	1.393585
C19	C22	1.387116
C19	H43	1.082756
C20	C23	1.385827
C20	H44	1.082549
C21	H45	1.081601
C21	C25	1.390429
C22	C24	1.387561
C22	H46	1.082145
C23	H47	1.082224
C23	C24	1.388858
C24	H48	1.082406

Solvation input


CPCM Dielectric	-0.02520361Eh
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	-1856.33393260	Eh
Nuclear Repulsion	2427.53079502	Eh
Electronic Energy	-4283.86472763	Eh
One Electron Energy	-7367.24522669	Eh
Two Electron Energy	3083.38049906	Eh
Potential Energy	-3706.94226415	Eh
Kinetic Energy	1850.60833154	Eh
Virial Ratio	2.00309390
Dispersion correction	-0.024230643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.03652	-76.57189	2.46463
y	27.89233	-29.55707	-1.66473
z	14.57012	-14.12466	0.44546
μ [Debye]			7.64408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3339326	Eh
Final Single Point Energy	-1856.35816325
CPCM Dielectric	-0.02520361	Eh
Nuclear Repulsion	2427.53079502	Eh
Dispersion correction	-0.024230643	Eh

Report data

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