pyridate_CONF171_gas

Title:	pyridate_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375936
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_CONF171_gas
Cl	-6.132558	-0.403094	0.840296
S	0.886769	-2.886391	0.512701
O	-1.450108	-2.082014	0.007947
O	-0.176345	-0.501326	0.984537
N	-3.236613	0.751221	-1.364793
N	-4.386013	0.660081	-0.744692
C	3.736374	0.916963	1.223808
C	4.918705	1.806956	1.584665
C	4.129770	-0.268688	0.348915
C	4.521907	3.025198	2.408740
C	2.948115	-1.126241	-0.097132
C	5.699040	3.925009	2.762850
C	2.342230	-1.935938	1.040187
C	5.287242	5.149910	3.566788
C	-0.301152	-1.603722	0.555427
C	-2.437233	-1.173169	-0.245564
C	-2.267578	-0.129208	-1.169096
C	-1.025431	0.076323	-1.938020
C	-0.373185	-0.981497	-2.567448
C	-0.504474	1.362713	-2.053990
C	-3.636544	-1.292962	0.399943
C	0.785834	-0.754668	-3.293606
C	0.659379	1.583312	-2.770341
C	1.308849	0.525163	-3.390839
C	-4.591249	-0.331029	0.086567
H	2.978342	1.508923	0.700098
H	3.256933	0.570162	2.144723
H	5.416640	2.138011	0.666617
H	5.663464	1.220645	2.133949
H	4.868212	-0.888681	0.869848
H	4.636101	0.106841	-0.545121
H	4.025283	2.697883	3.328552
H	3.774786	3.606649	1.857826
H	2.184559	-0.484217	-0.542970
H	3.265298	-1.814643	-0.883840
H	6.439975	3.348628	3.324818
H	6.200544	4.242867	1.843741
H	3.048790	-2.682156	1.409475
H	2.051970	-1.316773	1.887929
H	6.143915	5.779501	3.807221
H	4.812970	4.865774	4.507308
H	4.573582	5.763055	3.014316
H	-0.776722	-1.983964	-2.518801
H	-1.014372	2.186647	-1.573965
H	-3.823567	-2.076112	1.121209
H	1.278660	-1.582618	-3.785100
H	1.059535	2.585453	-2.846728
H	2.217286	0.699397	-3.952518

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	1.717246
S2	C15	1.748777
S2	C13	1.816582
O3	C16	1.365534
O3	C15	1.359631
O4	C15	1.189533
N5	N6	1.309180
N5	C17	1.323813
N6	C25	1.309738
C7	C8	1.523224
C7	H27	1.094632
C7	C9	1.525112
C7	H26	1.095126
C8	H28	1.095604
C8	C10	1.523372
C8	H29	1.095509
C9	H30	1.095928
C9	H31	1.093935
C9	C11	1.526651
C10	H33	1.095345
C10	C12	1.523383
C10	H32	1.095365
C11	H35	1.092434
C11	C13	1.521907
C11	H34	1.092696
C12	H37	1.094213
C12	C14	1.521932
C12	H36	1.094079
C13	H38	1.091990
C13	H39	1.089166
C14	H42	1.091092
C14	H40	1.089992
C14	H41	1.090984
C16	C21	1.367251
C16	C17	1.404118
C17	C18	1.475268
C18	C20	1.392711
C18	C19	1.393050
C19	C22	1.386392
C19	H43	1.081734
C20	H44	1.081336
C20	C23	1.384333
C21	H45	1.080984
C21	C25	1.391036
C22	H46	1.081640
C22	C24	1.385989
C23	H47	1.081779
C23	C24	1.387987
C24	H48	1.082173

Total SCF energy

	Value	Units
Total Energy	-1856.31010634	Eh
Nuclear Repulsion	2437.40391235	Eh
Electronic Energy	-4293.71401869	Eh
One Electron Energy	-7386.66842534	Eh
Two Electron Energy	3092.95440664	Eh
Potential Energy	-3706.95815628	Eh
Kinetic Energy	1850.64804993	Eh
Virial Ratio	2.00305950
Dispersion correction	-0.024333468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.64719	-73.86455	1.78264
y	27.01849	-28.03058	-1.01209
z	13.51903	-13.29423	0.22479
μ [Debye]			5.24169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31010634	Eh
Final Single Point Energy	-1856.33443981
Nuclear Repulsion	2437.40391235	Eh
Dispersion correction	-0.024333468	Eh

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