cyclopyrimorate_CONF5_water

Title:	cyclopyrimorate_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375357
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_CONF5_water
Cl	-5.199958	0.274085	1.089553
O	0.235224	-0.389601	-0.388407
O	3.550871	2.555536	-1.794965
O	-0.726746	2.136414	-0.377139
O	0.482254	1.946848	1.508086
N	1.265132	3.162861	-0.259199
N	-1.796239	-1.248647	0.237763
N	-3.061946	-1.076553	0.578762
C	1.062377	-1.746862	1.964392
C	1.839941	-2.248327	3.147182
C	0.378427	-2.523996	3.061653
C	1.203288	-2.346024	0.614846
C	0.747236	-1.675782	-0.516832
C	1.764920	-3.607110	0.412417
C	0.827253	-2.190316	-1.806664
C	1.859100	-4.152257	-0.856583
C	1.399296	-3.448123	-1.959729
C	0.321174	-1.412176	-2.983048
C	2.604605	3.315463	0.301812
C	1.269163	3.367812	-1.706347
C	3.549769	2.353821	-0.395055
C	2.257795	2.412264	-2.348411
C	-1.040688	-0.222673	-0.038746
C	0.392527	2.374326	0.377951
C	-1.516264	1.104106	0.004315
C	-2.816674	1.290691	0.357302
C	-3.547262	0.130146	0.634316
H	0.873258	-0.681958	1.977872
H	2.529083	-3.071610	3.010488
H	2.180468	-1.501522	3.852404
H	-0.295710	-1.985866	3.715325
H	0.067125	-3.534594	2.827854
H	2.133562	-4.174986	1.257058
H	2.301360	-5.131132	-0.987036
H	1.479082	-3.876475	-2.950933
H	-0.738460	-1.168188	-2.888488
H	0.445116	-1.985370	-3.900169
H	0.858172	-0.470360	-3.107336
H	2.923168	4.347095	0.142428
H	2.598650	3.135878	1.373472
H	0.280789	3.235317	-2.135373
H	1.567026	4.401241	-1.892179
H	4.569149	2.512358	-0.041651
H	3.263275	1.320827	-0.153371
H	2.334373	2.621670	-3.415908
H	1.898334	1.380573	-2.231118
H	-3.258154	2.276390	0.408151

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	1.720280
O2	C23	1.333446
O2	C13	1.390292
O3	C21	1.414368
O3	C22	1.413816
O4	C25	1.354439
O4	C24	1.370961
O5	C24	1.211608
N6	C19	1.460208
N6	C20	1.461595
N6	C24	1.337605
N7	N8	1.322086
N7	C23	1.303816
N8	C27	1.301822
C9	C10	1.501687
C9	C12	1.483282
C9	H28	1.081651
C9	C11	1.508545
C10	H30	1.082134
C10	H29	1.082311
C10	C11	1.489742
C11	H32	1.082995
C11	H31	1.082281
C12	C14	1.395258
C12	C13	1.392086
C13	C15	1.390976
C14	H33	1.082496
C14	C16	1.384347
C15	C18	1.498498
C15	C17	1.390230
C16	H34	1.082039
C16	C17	1.387139
C17	H35	1.082745
C18	H38	1.091252
C18	H37	1.088588
C18	H36	1.091465
C19	C21	1.517799
C19	H39	1.091398
C19	H40	1.086619
C20	C22	1.517469
C20	H42	1.091435
C20	H41	1.085588
C21	H43	1.090488
C21	H44	1.098893
C22	H46	1.098798
C22	H45	1.090534
C23	C25	1.410095
C25	C26	1.360323
C26	H47	1.081246
C26	C27	1.399057

Solvation input


CPCM Dielectric	-0.04260777Eh
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	-1661.50007027	Eh
Nuclear Repulsion	2763.50403922	Eh
Electronic Energy	-4425.00410950	Eh
One Electron Energy	-7767.80651151	Eh
Two Electron Energy	3342.80240201	Eh
Potential Energy	-3317.27167800	Eh
Kinetic Energy	1655.77160773	Eh
Virial Ratio	2.00345969
Dispersion correction	-0.026578621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.24407	-32.08028	1.16379
y	-2.84696	4.85856	2.01160
z	-6.45620	4.99552	-1.46068
μ [Debye]			6.97700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.50007027	Eh
Final Single Point Energy	-1661.52664889
CPCM Dielectric	-0.04260777	Eh
Nuclear Repulsion	2763.50403922	Eh
Dispersion correction	-0.026578621	Eh

Report data

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