pyridate_CONF89_water

Title:	pyridate_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375460
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_CONF89_water
Cl	-6.462113	-1.625746	-0.246969
S	0.658004	-0.794244	1.790665
O	-1.661790	-0.538269	0.853779
O	-0.459726	-2.105043	-0.229390
N	-3.492796	-0.312724	-2.258738
N	-4.675154	-0.753839	-1.895096
C	4.362648	0.443337	1.332967
C	4.901591	1.854172	1.529904
C	3.301552	0.365243	0.243312
C	5.964918	1.941068	2.616134
C	2.769908	-1.038327	-0.023871
C	6.478057	3.355887	2.849291
C	2.098854	-1.710707	1.163519
C	7.555487	3.423349	3.920595
C	-0.542731	-1.271624	0.624149
C	-2.674500	-0.618065	-0.061944
C	-2.497660	-0.211737	-1.394350
C	-1.220100	0.321813	-1.901474
C	-0.562590	1.353930	-1.234345
C	-0.664267	-0.209109	-3.063187
C	-3.899663	-1.068879	0.339626
C	0.638417	1.844858	-1.725272
C	0.542115	0.276734	-3.542912
C	1.196995	1.303001	-2.874262
C	-4.877697	-1.096120	-0.647720
H	3.954519	0.089266	2.285143
H	5.187837	-0.233471	1.085983
H	4.072079	2.524659	1.779590
H	5.315774	2.222495	0.585225
H	3.719712	0.751120	-0.691052
H	2.471219	1.032849	0.494254
H	6.805656	1.289852	2.353227
H	5.558288	1.546603	3.553831
H	2.074612	-1.011590	-0.866798
H	3.594744	-1.688851	-0.330775
H	6.869809	3.759779	1.910877
H	5.641106	4.001752	3.131479
H	1.784652	-2.726838	0.928166
H	2.768965	-1.782344	2.020721
H	7.186162	3.049765	4.877659
H	7.902112	4.445330	4.079632
H	8.424217	2.821304	3.647289
H	-0.994874	1.796998	-0.346432
H	-1.165875	-1.014880	-3.582950
H	-4.089671	-1.390900	1.354296
H	1.137561	2.652127	-1.206324
H	0.972439	-0.148396	-4.439858
H	2.139479	1.680166	-3.248811

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	1.717987
S2	C13	1.819139
S2	C15	1.740809
O3	C16	1.367661
O3	C15	1.357510
O4	C15	1.195829
N5	C17	1.321991
N5	N6	1.313312
N6	C25	1.309247
C7	H27	1.095448
C7	H26	1.094794
C7	C9	1.522948
C7	C8	1.523056
C8	H29	1.095275
C8	H28	1.095439
C8	C10	1.522534
C9	H30	1.093981
C9	H31	1.094588
C9	C11	1.524481
C10	C12	1.522953
C10	H33	1.095548
C10	H32	1.095465
C11	C13	1.520626
C11	H35	1.094407
C11	H34	1.093013
C12	C14	1.520887
C12	H37	1.094193
C12	H36	1.094175
C13	H39	1.090402
C13	H38	1.089328
C14	H41	1.090819
C14	H42	1.091717
C14	H40	1.091759
C16	C21	1.365839
C16	C17	1.404165
C17	C18	1.474452
C18	C19	1.393788
C18	C20	1.392984
C19	C22	1.387241
C19	H43	1.082390
C20	C23	1.386195
C20	H44	1.082142
C21	H45	1.081368
C21	C25	1.390016
C22	H46	1.081728
C22	C24	1.387731
C23	C24	1.388951
C23	H47	1.081862
C24	H48	1.082043

Solvation input


CPCM Dielectric	-0.02955437Eh
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	-1856.32340233	Eh
Nuclear Repulsion	2436.08326534	Eh
Electronic Energy	-4292.40666767	Eh
One Electron Energy	-7384.19058703	Eh
Two Electron Energy	3091.78391937	Eh
Potential Energy	-3706.94092546	Eh
Kinetic Energy	1850.61752314	Eh
Virial Ratio	2.00308323
Dispersion correction	-0.025250513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.86270	-82.34835	2.51435
y	24.64518	-24.34704	0.29815
z	18.56171	-16.68802	1.87369
μ [Debye]			8.00629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32340233	Eh
Final Single Point Energy	-1856.34865284
CPCM Dielectric	-0.02955437	Eh
Nuclear Repulsion	2436.08326534	Eh
Dispersion correction	-0.025250513	Eh

Report data

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