pyridate_CONF376_gas

Title:	pyridate_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375878
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_CONF376_gas
Cl	-6.284384	-0.506833	0.660764
S	0.867982	-2.676251	0.605630
O	-1.506582	-2.016605	0.067008
O	-0.335092	-0.348776	1.025454
N	-3.361101	0.670682	-1.493589
N	-4.528179	0.556114	-0.911600
C	3.743423	1.125957	1.385957
C	4.953911	2.007952	1.665664
C	4.027527	0.037806	0.356993
C	4.671947	3.088483	2.703156
C	2.807085	-0.791962	-0.034127
C	5.831187	4.052735	2.939078
C	2.268202	-1.635183	1.112589
C	7.077818	3.397189	3.517476
C	-0.391575	-1.463893	0.615869
C	-2.522027	-1.162799	-0.255569
C	-2.363639	-0.155054	-1.220186
C	-1.103942	0.070550	-1.954263
C	-0.398902	-0.982506	-2.532464
C	-0.623156	1.370266	-2.093361
C	-3.737413	-1.304284	0.354419
C	0.769787	-0.736579	-3.236380
C	0.551123	1.610102	-2.785741
C	1.250684	0.557464	-3.359658
C	-4.719740	-0.401183	-0.038970
H	2.910933	1.744181	1.033773
H	3.406015	0.679844	2.327077
H	5.284139	2.478611	0.732550
H	5.786072	1.377833	1.995187
H	4.821613	-0.621530	0.725042
H	4.424453	0.503437	-0.549940
H	4.395105	2.615977	3.652043
H	3.794022	3.660743	2.387493
H	2.020637	-0.132342	-0.407416
H	3.068224	-1.454458	-0.862368
H	6.083197	4.551728	1.998303
H	5.497534	4.842963	3.616408
H	3.023200	-2.337816	1.471427
H	1.952801	-1.033728	1.963864
H	6.853807	2.881689	4.453261
H	7.850990	4.136455	3.727848
H	7.510268	2.664936	2.835271
H	-0.769187	-1.996726	-2.462011
H	-1.173287	2.189703	-1.651428
H	-3.917525	-2.059649	1.106116
H	1.303015	-1.560825	-3.690839
H	0.919351	2.622876	-2.881369
H	2.165933	0.746907	-3.904771

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	1.717236
S2	C15	1.748256
S2	C13	1.816988
O3	C16	1.365346
O3	C15	1.360140
O4	C15	1.189301
N5	C17	1.323450
N5	N6	1.309163
N6	C25	1.309426
C7	C8	1.523625
C7	H26	1.095114
C7	H27	1.094791
C7	C9	1.524321
C8	H28	1.096026
C8	C10	1.524284
C8	H29	1.094590
C9	H31	1.094025
C9	H30	1.095790
C9	C11	1.526751
C10	C12	1.526197
C10	H33	1.094476
C10	H32	1.095577
C11	H35	1.092281
C11	C13	1.521964
C11	H34	1.092220
C12	H37	1.092960
C12	C14	1.522621
C12	H36	1.094331
C13	H38	1.092007
C13	H39	1.088988
C14	H40	1.091611
C14	H41	1.090214
C14	H42	1.090234
C16	C21	1.367211
C16	C17	1.403967
C17	C18	1.475331
C18	C20	1.392755
C18	C19	1.392955
C19	C22	1.386294
C19	H43	1.081997
C20	H44	1.081400
C20	C23	1.384140
C21	C25	1.391155
C21	H45	1.080771
C22	H46	1.081779
C22	C24	1.386004
C23	H47	1.081872
C23	C24	1.388097
C24	H48	1.081997

Total SCF energy

	Value	Units
Total Energy	-1856.30869696	Eh
Nuclear Repulsion	2433.85688835	Eh
Electronic Energy	-4290.16558532	Eh
One Electron Energy	-7379.54664704	Eh
Two Electron Energy	3089.38106173	Eh
Potential Energy	-3706.96140968	Eh
Kinetic Energy	1850.65271272	Eh
Virial Ratio	2.00305621
Dispersion correction	-0.024691774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.33684	-78.51780	1.81904
y	25.23930	-26.12087	-0.88157
z	15.08836	-14.77687	0.31149
μ [Debye]			5.19864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30869696	Eh
Final Single Point Energy	-1856.33338874
Nuclear Repulsion	2433.85688835	Eh
Dispersion correction	-0.024691774	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License