cyclopyrimorate_CONF16_water

Title:	cyclopyrimorate_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375365
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF16_water
Cl	-5.230404	0.389254	-1.145979
O	0.156483	-0.675069	0.279162
O	3.937563	3.070372	0.083311
O	-0.428017	1.849682	-0.535489
O	-0.259445	1.884889	1.707207
N	1.138974	3.138412	0.410325
N	-2.002439	-1.361288	-0.069590
N	-3.253089	-1.097732	-0.405786
C	1.199326	-2.053923	-1.886455
C	2.359291	-2.322936	-2.792496
C	2.223717	-0.985263	-2.135589
C	1.114096	-2.686913	-0.542933
C	0.552361	-1.984402	0.518119
C	1.587069	-3.969139	-0.283501
C	0.455239	-2.485609	1.810227
C	1.499794	-4.508687	0.991263
C	0.944170	-3.771664	2.026497
C	-0.131797	-1.671351	2.922788
C	2.024037	3.512677	1.507160
C	1.745708	3.391589	-0.893583
C	3.355885	2.801013	1.344470
C	3.084348	2.682069	-0.975124
C	-1.102472	-0.416369	-0.069524
C	0.154382	2.263026	0.632666
C	-1.401053	0.910688	-0.440318
C	-2.687568	1.192233	-0.779137
C	-3.581156	0.116973	-0.738193
H	0.241971	-1.901793	-2.376514
H	3.145210	-2.979198	-2.440209
H	2.162443	-2.397695	-3.853717
H	1.934596	-0.133467	-2.737529
H	2.907987	-0.751194	-1.329447
H	2.029378	-4.544897	-1.086609
H	1.874650	-5.505851	1.181208
H	0.887350	-4.194733	3.021769
H	-1.182904	-1.436781	2.744431
H	0.393136	-0.723929	3.053107
H	-0.074434	-2.214450	3.864564
H	2.163538	4.595534	1.481583
H	1.577414	3.260729	2.465692
H	1.100300	3.074868	-1.706984
H	1.885068	4.470395	-0.992518
H	4.056016	3.144404	2.107063
H	3.209685	1.720281	1.478744
H	3.583074	2.939397	-1.910767
H	2.923014	1.595513	-0.962957
H	-2.993670	2.186252	-1.075076

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	C27	1.720594
O2	C23	1.331719
O2	C13	1.388587
O3	C21	1.414717
O3	C22	1.413874
O4	C25	1.355569
O4	C24	1.369171
O5	C24	1.211973
N6	C20	1.460274
N6	C19	1.458238
N6	C24	1.336098
N7	N8	1.321596
N7	C23	1.304919
N8	C27	1.301396
C9	C11	1.501159
C9	C10	1.496261
C9	H28	1.086200
C9	C12	1.487613
C10	C11	1.496421
C10	H29	1.082799
C10	H30	1.081909
C11	H31	1.082349
C11	H32	1.082995
C12	C13	1.391007
C12	C14	1.391083
C13	C15	1.389311
C14	C16	1.386994
C14	H33	1.082644
C15	C17	1.392754
C15	C18	1.498472
C16	H34	1.082096
C16	C17	1.386950
C17	H35	1.082951
C18	H37	1.090938
C18	H38	1.088664
C18	H36	1.091632
C19	C21	1.518800
C19	H39	1.092105
C19	H40	1.087076
C20	C22	1.517242
C20	H42	1.092260
C20	H41	1.085580
C21	H43	1.090710
C21	H44	1.098811
C22	H46	1.098536
C22	H45	1.091042
C23	C25	1.409865
C25	C26	1.359848
C26	H47	1.081366
C26	C27	1.398699

Solvation input


CPCM Dielectric	-0.04320953Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1661.49932761	Eh
Nuclear Repulsion	2743.36581917	Eh
Electronic Energy	-4404.86514678	Eh
One Electron Energy	-7727.43343350	Eh
Two Electron Energy	3322.56828672	Eh
Potential Energy	-3317.27385294	Eh
Kinetic Energy	1655.77452532	Eh
Virial Ratio	2.00345748
Dispersion correction	-0.026193581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.70785	-34.84950	1.85835
y	-0.31138	2.26017	1.94879
z	3.03330	-4.07143	-1.03813
μ [Debye]			7.33561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49932761	Eh
Final Single Point Energy	-1661.5255212
CPCM Dielectric	-0.04320953	Eh
Nuclear Repulsion	2743.36581917	Eh
Dispersion correction	-0.026193581	Eh

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