cyclopyrimorate_CONF9_water

Title:	cyclopyrimorate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375351
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_CONF9_water
Cl	-5.176834	0.103262	1.199219
O	0.247466	-0.398195	-0.368006
O	3.828178	2.344974	-0.655527
O	-0.560764	2.038512	0.405058
O	-0.513200	2.079217	-1.841795
N	1.117564	3.119378	-0.627434
N	-1.834569	-1.301120	-0.023935
N	-3.096524	-1.163323	0.347919
C	1.251370	-1.642221	1.894425
C	1.390678	-2.414947	3.166799
C	0.055372	-1.863601	2.780922
C	1.337391	-2.295766	0.561749
C	0.801823	-1.655200	-0.551842
C	1.963396	-3.519826	0.349520
C	0.870864	-2.158424	-1.843321
C	2.039518	-4.063904	-0.924524
C	1.504837	-3.387174	-2.009629
C	0.295750	-1.405138	-3.003403
C	1.956413	3.373112	-1.795457
C	1.907527	3.129268	0.602855
C	3.063534	2.337484	-1.845670
C	3.032029	2.116083	0.490349
C	-1.030668	-0.275522	-0.012723
C	0.012837	2.383345	-0.793601
C	-1.449294	1.016438	0.364998
C	-2.745317	1.168739	0.747222
C	-3.526346	0.007410	0.721419
H	1.653768	-0.633894	1.918373
H	1.524645	-3.487796	3.114516
H	1.928932	-1.942273	3.977818
H	-0.337460	-1.013056	3.322922
H	-0.694869	-2.566415	2.442659
H	2.402940	-4.048101	1.185441
H	2.533774	-5.014848	-1.073582
H	1.581433	-3.810123	-3.003554
H	0.531275	-1.909403	-3.939591
H	0.689329	-0.389013	-3.064656
H	-0.791763	-1.328358	-2.935855
H	1.367392	3.350600	-2.708242
H	2.375906	4.376007	-1.698603
H	2.314024	4.134636	0.726015
H	1.296874	2.919949	1.475802
H	2.627993	1.343308	-2.021348
H	3.742739	2.556789	-2.670243
H	2.610289	1.101541	0.473550
H	3.684809	2.192393	1.360753
H	-3.140549	2.125504	1.059538

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	1.720927
O2	C23	1.332254
O2	C13	1.386062
O3	C22	1.413958
O3	C21	1.414630
O4	C25	1.354890
O4	C24	1.372848
O5	C24	1.211577
N6	C24	1.337826
N6	C20	1.462105
N6	C19	1.460249
N7	N8	1.322798
N7	C23	1.303163
N8	C27	1.301870
C9	C11	1.505090
C9	C12	1.486791
C9	H28	1.085919
C9	C10	1.495141
C10	H29	1.082444
C10	H30	1.082077
C10	C11	1.495301
C11	H31	1.082362
C11	H32	1.082234
C12	C14	1.391131
C12	C13	1.391849
C13	C15	1.387775
C14	C16	1.387445
C14	H33	1.082145
C15	C18	1.497994
C15	C17	1.392626
C16	H34	1.082036
C16	C17	1.386110
C17	H35	1.082885
C18	H36	1.089130
C18	H38	1.092311
C18	H37	1.091406
C19	H40	1.091400
C19	H39	1.086568
C19	C21	1.516827
C20	H42	1.085702
C20	C22	1.517796
C20	H41	1.091409
C21	H43	1.099520
C21	H44	1.090566
C22	H45	1.098837
C22	H46	1.090664
C23	C25	1.409639
C25	C26	1.359767
C26	H47	1.081272
C26	C27	1.399770

Solvation input


CPCM Dielectric	-0.04207002Eh
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	-1661.49939450	Eh
Nuclear Repulsion	2787.40766960	Eh
Electronic Energy	-4448.90706410	Eh
One Electron Energy	-7815.31292990	Eh
Two Electron Energy	3366.40586580	Eh
Potential Energy	-3317.27965581	Eh
Kinetic Energy	1655.78026131	Eh
Virial Ratio	2.00345404
Dispersion correction	-0.028080461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.50202	-31.58173	1.92029
y	-1.86746	3.75825	1.89079
z	-2.84342	3.90625	1.06283
μ [Debye]			7.36342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.4993945	Eh
Final Single Point Energy	-1661.52747496
CPCM Dielectric	-0.04207002	Eh
Nuclear Repulsion	2787.4076696	Eh
Dispersion correction	-0.028080461	Eh

Report data

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