pyridate_CONF188_octanol

Title:	pyridate_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375775
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_CONF188_octanol
Cl	-6.099032	-1.049852	0.385110
S	1.113290	-2.577042	0.711222
O	-1.137594	-1.833840	-0.101476
O	-0.266529	-0.413095	1.409553
N	-3.201818	0.981058	-1.048088
N	-4.382246	0.584193	-0.638819
C	3.635330	0.062392	-0.037625
C	4.277746	0.985914	0.988623
C	4.045615	-1.401390	0.086911
C	3.858509	2.441670	0.827022
C	3.724285	-2.051127	1.430441
C	4.523849	3.369109	1.835818
C	2.291287	-1.867132	1.908276
C	4.095708	4.821061	1.686833
C	-0.178576	-1.409590	0.757515
C	-2.226508	-1.029429	-0.280868
C	-2.128129	0.221172	-0.909722
C	-0.863022	0.766207	-1.435007
C	-0.510081	2.082013	-1.142582
C	-0.034648	-0.001803	-2.252417
C	-3.450638	-1.466936	0.140653
C	0.659165	2.620505	-1.656290
C	1.127204	0.546290	-2.774590
C	1.478037	1.855087	-2.475488
C	-4.509825	-0.595358	-0.086674
H	3.900113	0.407395	-1.041429
H	2.545072	0.151711	0.021968
H	5.368220	0.909145	0.911685
H	4.023277	0.658095	2.002000
H	5.122242	-1.492715	-0.083764
H	3.569201	-1.970284	-0.716382
H	2.769664	2.517315	0.926473
H	4.093393	2.780948	-0.188353
H	3.969499	-3.115241	1.387995
H	4.361214	-1.634535	2.214926
H	4.295125	3.024094	2.849056
H	5.611006	3.296588	1.730580
H	2.137006	-2.366855	2.863960
H	2.048212	-0.813763	2.042026
H	4.594964	5.462635	2.414741
H	3.019695	4.936077	1.832926
H	4.334482	5.207077	0.693579
H	-1.146705	2.680685	-0.503752
H	-0.306010	-1.016941	-2.512629
H	-3.580296	-2.423546	0.628422
H	0.931694	3.639874	-1.415375
H	1.758415	-0.053101	-3.417498
H	2.389438	2.277777	-2.877913

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	1.718931
S2	C13	1.823345
S2	C15	1.741840
O3	C16	1.365647
O3	C15	1.355570
O4	C15	1.194107
N5	C17	1.322641
N5	N6	1.310883
N6	C25	1.308618
C7	C8	1.522753
C7	C9	1.525287
C7	H26	1.093965
C7	H27	1.095533
C8	C10	1.523516
C8	H29	1.095058
C8	H28	1.095877
C9	C11	1.526592
C9	H30	1.093890
C9	H31	1.093568
C10	H33	1.096023
C10	H32	1.095991
C10	C12	1.523315
C11	C13	1.521731
C11	H34	1.092827
C11	H35	1.092998
C12	C14	1.521074
C12	H37	1.094644
C12	H36	1.094532
C13	H39	1.089294
C13	H38	1.089430
C14	H41	1.091960
C14	H40	1.091203
C14	H42	1.092051
C16	C21	1.366597
C16	C17	1.403260
C17	C18	1.474274
C18	C20	1.394346
C18	C19	1.393350
C19	H43	1.082498
C19	C22	1.386004
C20	C23	1.386712
C20	H44	1.082521
C21	H45	1.081588
C21	C25	1.390397
C22	H46	1.082324
C22	C24	1.388345
C23	H47	1.082140
C23	C24	1.387622
C24	H48	1.082250

Solvation input


CPCM Dielectric	-0.02510787Eh
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	-1856.33139289	Eh
Nuclear Repulsion	2513.20056111	Eh
Electronic Energy	-4369.53195400	Eh
One Electron Energy	-7538.63630449	Eh
Two Electron Energy	3169.10435049	Eh
Potential Energy	-3706.95112582	Eh
Kinetic Energy	1850.61973294	Eh
Virial Ratio	2.00308635
Dispersion correction	-0.026794577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.09332	-67.50685	2.58647
y	22.62148	-24.30362	-1.68214
z	8.47786	-8.00051	0.47735
μ [Debye]			7.93566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33139289	Eh
Final Single Point Energy	-1856.35818747
CPCM Dielectric	-0.02510787	Eh
Nuclear Repulsion	2513.20056111	Eh
Dispersion correction	-0.026794577	Eh

Report data

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