pyridate_CONF450_gas

Title:	pyridate_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375865
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_CONF450_gas
Cl	-6.014025	-0.932991	0.899944
S	1.064525	-2.929913	-0.225330
O	-1.258516	-2.004036	-0.427080
O	-0.279262	-1.430173	1.517834
N	-3.046325	1.135922	-0.318214
N	-4.218132	0.759640	0.124523
C	3.970069	0.667350	1.154652
C	3.482597	2.075565	1.471590
C	2.836815	-0.352583	1.122123
C	4.597254	3.099616	1.672177
C	3.350449	-1.773579	0.933331
C	5.535120	3.292731	0.482816
C	2.306041	-2.866567	1.100678
C	4.828557	3.740627	-0.788618
C	-0.234343	-1.987055	0.468186
C	-2.257636	-1.090937	-0.238107
C	-2.067458	0.268382	-0.529467
C	-0.809107	0.822355	-1.064164
C	-0.070969	0.155644	-2.041302
C	-0.380340	2.075150	-0.628109
C	-3.479348	-1.504729	0.214250
C	1.075815	0.729948	-2.565870
C	0.765430	2.644879	-1.155195
C	1.497617	1.973634	-2.124546
C	-4.440126	-0.509396	0.360582
H	4.709148	0.365139	1.906081
H	4.495689	0.655365	0.194042
H	2.879779	2.041808	2.384354
H	2.798357	2.403407	0.684673
H	2.135980	-0.092229	0.322856
H	2.270844	-0.292909	2.056008
H	5.191749	2.810778	2.544783
H	4.145026	4.063960	1.925089
H	3.834105	-1.872979	-0.042511
H	4.130161	-1.972237	1.676790
H	6.291287	4.033932	0.754047
H	6.086054	2.368633	0.287311
H	2.776422	-3.850484	1.078543
H	1.782520	-2.779095	2.053117
H	4.258655	4.657363	-0.623703
H	4.132896	2.981445	-1.148404
H	5.539635	3.935832	-1.591661
H	-0.400268	-0.797782	-2.429771
H	-0.956344	2.602349	0.119840
H	-3.681655	-2.539097	0.453761
H	1.632898	0.205226	-3.330244
H	1.087836	3.618785	-0.810897
H	2.388694	2.424435	-2.540894

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	1.716829
S2	C15	1.748429
S2	C13	1.817601
O3	C16	1.366639
O3	C15	1.360412
O4	C15	1.189074
N5	C17	1.324928
N5	N6	1.307951
N6	C25	1.309755
C7	C9	1.524987
C7	H26	1.096456
C7	C8	1.523531
C7	H27	1.095076
C8	H28	1.094380
C8	C10	1.526884
C8	H29	1.093116
C9	H31	1.093629
C9	C11	1.522725
C9	H30	1.094432
C10	C12	1.526914
C10	H32	1.094666
C10	H33	1.094730
C11	H34	1.093650
C11	C13	1.520992
C11	H35	1.095512
C12	H37	1.093484
C12	H36	1.093039
C12	C14	1.521968
C13	H38	1.090798
C13	H39	1.090351
C14	H40	1.091966
C14	H42	1.090236
C14	H41	1.090755
C16	C21	1.366906
C16	C17	1.403142
C17	C18	1.475206
C18	C19	1.394328
C18	C20	1.394088
C19	C22	1.385680
C19	H43	1.080910
C20	H44	1.081271
C20	C23	1.383907
C21	C25	1.391113
C21	H45	1.080838
C22	C24	1.385438
C22	H46	1.081639
C23	H47	1.082118
C23	C24	1.387915
C24	H48	1.081936

Total SCF energy

	Value	Units
Total Energy	-1856.30783059	Eh
Nuclear Repulsion	2514.96052733	Eh
Electronic Energy	-4371.26835792	Eh
One Electron Energy	-7541.78982176	Eh
Two Electron Energy	3170.52146384	Eh
Potential Energy	-3706.96087702	Eh
Kinetic Energy	1850.65304643	Eh
Virial Ratio	2.00305556
Dispersion correction	-0.027537901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.85590	-69.12334	1.73256
y	24.32769	-25.41162	-1.08392
z	3.32836	-3.49602	-0.16766
μ [Debye]			5.21209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30783059	Eh
Final Single Point Energy	-1856.33536849
Nuclear Repulsion	2514.96052733	Eh
Dispersion correction	-0.027537901	Eh

Report data

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