cyclopyrimorate_CONF4_water

Title:	cyclopyrimorate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375360
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_CONF4_water
Cl	-5.282478	0.248708	-0.639285
O	0.279719	-0.434857	0.236581
O	3.940351	2.456836	-0.056236
O	-0.548697	2.037515	-0.466371
O	-0.201688	2.079501	1.753278
N	1.233231	3.145761	0.332095
N	-1.853406	-1.270086	0.113715
N	-3.146777	-1.093251	-0.095315
C	1.353107	-1.747025	-1.949707
C	0.137020	-1.796833	-2.831902
C	1.367670	-2.564189	-3.201324
C	1.342023	-2.382339	-0.605239
C	0.781330	-1.707603	0.474097
C	1.908327	-3.628436	-0.355304
C	0.771379	-2.200846	1.772707
C	1.900311	-4.164194	0.923672
C	1.343918	-3.453896	1.976229
C	0.189043	-1.414596	2.906834
C	2.226926	3.407211	1.369207
C	1.831107	3.191159	-1.000750
C	3.363831	2.411010	1.234477
C	2.986448	2.209875	-1.070007
C	-1.025403	-0.266992	0.023132
C	0.172890	2.392158	0.644455
C	-1.448671	1.037596	-0.303975
C	-2.777686	1.229714	-0.519250
C	-3.586231	0.094745	-0.395404
H	1.911288	-0.816382	-1.994962
H	-0.717073	-2.361799	-2.480930
H	-0.113990	-0.908344	-3.396593
H	1.970447	-2.205937	-4.025446
H	1.329283	-3.642828	-3.116878
H	2.362444	-4.179995	-1.168327
H	2.344314	-5.134378	1.103833
H	1.353190	-3.871357	2.975416
H	0.341571	-1.937597	3.849295
H	-0.884906	-1.260418	2.789300
H	0.650768	-0.430559	2.996157
H	2.593886	4.426610	1.236973
H	1.780108	3.345257	2.357849
H	1.103662	2.973555	-1.776623
H	2.187853	4.209090	-1.168388
H	4.151105	2.645350	1.951785
H	2.991952	1.400490	1.455957
H	3.496360	2.307803	-2.029145
H	2.599752	1.183677	-0.996422
H	-3.178230	2.200273	-0.778049

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	1.720592
O2	C13	1.388492
O2	C23	1.333073
O3	C21	1.414360
O3	C22	1.413737
O4	C25	1.355051
O4	C24	1.371275
O5	C24	1.211425
N6	C24	1.337838
N6	C20	1.461504
N6	C19	1.459927
N7	N8	1.322034
N7	C23	1.303837
N8	C27	1.301733
C9	C12	1.487058
C9	H28	1.086145
C9	C11	1.494829
C9	C10	1.503202
C10	H29	1.082517
C10	H30	1.082264
C10	C11	1.496599
C11	H32	1.082620
C11	H31	1.082064
C12	C14	1.391375
C12	C13	1.390903
C13	C15	1.389164
C14	C16	1.386680
C14	H33	1.082334
C15	C18	1.497848
C15	C17	1.392608
C16	H34	1.082060
C16	C17	1.386352
C17	H35	1.082929
C18	H38	1.090641
C18	H36	1.088590
C18	H37	1.091307
C19	C21	1.517604
C19	H39	1.091476
C19	H40	1.086691
C20	C22	1.517408
C20	H42	1.091583
C20	H41	1.085590
C21	H43	1.090526
C21	H44	1.099317
C22	H46	1.099105
C22	H45	1.090663
C23	C25	1.410002
C25	C26	1.359976
C26	C27	1.399013
C26	H47	1.081387

Solvation input


CPCM Dielectric	-0.04170001Eh
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	-1661.49946518	Eh
Nuclear Repulsion	2775.49862352	Eh
Electronic Energy	-4436.99808870	Eh
One Electron Energy	-7791.60176525	Eh
Two Electron Energy	3354.60367655	Eh
Potential Energy	-3317.28076053	Eh
Kinetic Energy	1655.78129535	Eh
Virial Ratio	2.00345346
Dispersion correction	-0.027430185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.72925	-31.95905	1.77020
y	-2.32951	4.20813	1.87863
z	-0.86352	-0.33557	-1.19909
μ [Debye]			7.23438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49946518	Eh
Final Single Point Energy	-1661.52689536
CPCM Dielectric	-0.04170001	Eh
Nuclear Repulsion	2775.49862352	Eh
Dispersion correction	-0.027430185	Eh

Report data

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