pyridate_CONF22_gas

Title:	pyridate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375913
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_CONF22_gas
Cl	-6.372889	-1.318224	-0.112866
S	0.939431	-2.914865	-0.095043
O	-1.408081	-2.098308	-0.534330
O	-0.597133	-1.396071	1.445549
N	-3.329266	0.967061	-0.412512
N	-4.547034	0.506857	-0.275939
C	4.015980	0.905253	1.954181
C	4.744192	1.287112	0.671319
C	3.632137	-0.569361	2.045079
C	5.094587	2.767735	0.605820
C	2.630715	-0.989553	0.974155
C	5.800782	3.164097	-0.684808
C	2.116813	-2.402950	1.190963
C	6.139528	4.646195	-0.746401
C	-0.455550	-2.002440	0.432461
C	-2.460207	-1.232536	-0.451247
C	-2.286742	0.159129	-0.525111
C	-0.973264	0.807916	-0.703499
C	-0.057969	0.353753	-1.650673
C	-0.655779	1.923181	0.068424
C	-3.726793	-1.731489	-0.321259
C	1.153721	1.005726	-1.820387
C	0.559879	2.564548	-0.096282
C	1.467438	2.109103	-1.042571
C	-4.746043	-0.787343	-0.254717
H	3.110242	1.513511	2.049364
H	4.644948	1.163023	2.811566
H	4.127901	1.032161	-0.196136
H	5.658200	0.690133	0.578743
H	3.201470	-0.759573	3.032818
H	4.532064	-1.190392	1.979598
H	5.724778	3.034041	1.461240
H	4.179623	3.361431	0.715292
H	1.792063	-0.289818	0.973588
H	3.082351	-0.928122	-0.017809
H	6.715424	2.573711	-0.792852
H	5.170838	2.897064	-1.539664
H	2.926188	-3.133429	1.131546
H	1.642493	-2.521111	2.165393
H	6.795099	4.936521	0.076092
H	5.240720	5.261364	-0.679822
H	6.645891	4.903966	-1.676613
H	-0.294423	-0.491091	-2.283805
H	-1.367303	2.282327	0.799207
H	-3.920226	-2.793043	-0.259020
H	1.851203	0.650233	-2.567044
H	0.798260	3.426834	0.512180
H	2.414486	2.616678	-1.174480

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	1.717144
S2	C13	1.817167
S2	C15	1.748357
O3	C16	1.365076
O3	C15	1.360585
O4	C15	1.189149
N5	C17	1.323741
N5	N6	1.308969
N6	C25	1.309583
C7	H26	1.095171
C7	H27	1.094146
C7	C9	1.526461
C7	C8	1.523760
C8	H28	1.094209
C8	H29	1.095612
C8	C10	1.522929
C9	H30	1.094204
C9	H31	1.095370
C9	C11	1.525217
C10	C12	1.523658
C10	H33	1.096183
C10	H32	1.095355
C11	C13	1.519471
C11	H35	1.091669
C11	H34	1.092230
C12	C14	1.521564
C12	H37	1.094950
C12	H36	1.093983
C13	H38	1.091887
C13	H39	1.090163
C14	H42	1.090020
C14	H41	1.091202
C14	H40	1.091127
C16	C17	1.404378
C16	C21	1.367513
C17	C18	1.475795
C18	C19	1.393258
C18	C20	1.393010
C19	C22	1.386385
C19	H43	1.081909
C20	C23	1.384306
C20	H44	1.081340
C21	C25	1.390939
C21	H45	1.080827
C22	C24	1.385950
C22	H46	1.081829
C23	H47	1.081937
C23	C24	1.388004
C24	H48	1.082558

Total SCF energy

	Value	Units
Total Energy	-1856.30984725	Eh
Nuclear Repulsion	2484.26912786	Eh
Electronic Energy	-4340.57897511	Eh
One Electron Energy	-7480.19616696	Eh
Two Electron Energy	3139.61719185	Eh
Potential Energy	-3706.96526260	Eh
Kinetic Energy	1850.65541535	Eh
Virial Ratio	2.00305537
Dispersion correction	-0.027102225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.44474	-76.55220	1.89254
y	28.46740	-29.34705	-0.87966
z	6.78247	-6.80897	-0.02650
μ [Debye]			5.30512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30984725	Eh
Final Single Point Energy	-1856.33694947
Nuclear Repulsion	2484.26912786	Eh
Dispersion correction	-0.027102225	Eh

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