cyclopyrimorate_CONF83_water

Title:	cyclopyrimorate_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293408
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF83_water
Cl	-4.938568	0.375380	1.595902
O	0.021612	-0.691803	-0.939092
O	3.857949	2.679699	-0.761494
O	-0.583501	1.864532	-0.578897
O	0.015341	2.307610	1.546517
N	1.148142	3.236750	-0.203833
N	-1.930065	-1.400541	0.038453
N	-3.080532	-1.131432	0.628152
C	1.571367	-1.309068	1.265208
C	2.004372	-1.715084	2.637511
C	0.610342	-1.219190	2.420437
C	1.346995	-2.309902	0.187423
C	0.535816	-1.980707	-0.894868
C	1.920028	-3.577911	0.189473
C	0.273929	-2.836895	-1.955507
C	1.673983	-4.466464	-0.847371
C	0.863134	-4.098021	-1.909816
C	-0.602722	-2.417631	-3.095463
C	2.211406	3.767279	0.644486
C	1.608618	3.067413	-1.581250
C	3.419902	2.852145	0.572753
C	2.833648	2.170552	-1.592624
C	-1.137456	-0.431636	-0.332151
C	0.214474	2.459859	0.361939
C	-1.456579	0.924395	-0.137794
C	-2.639509	1.212749	0.470059
C	-3.421063	0.109733	0.829099
H	1.959634	-0.355241	0.918041
H	2.135364	-2.767449	2.854295
H	2.706378	-1.068600	3.147653
H	0.342903	-0.235554	2.782911
H	-0.189805	-1.947178	2.461874
H	2.567928	-3.871123	1.005226
H	2.127368	-5.448868	-0.831743
H	0.679632	-4.794417	-2.718523
H	-1.626136	-2.224332	-2.768973
H	-0.643394	-3.197529	-3.853897
H	-0.239414	-1.507434	-3.574127
H	2.466323	4.763349	0.278025
H	1.871708	3.874477	1.671188
H	0.832368	2.656736	-2.219399
H	1.857612	4.055878	-1.971169
H	4.248271	3.284951	1.134900
H	3.173025	1.881973	1.026692
H	3.236600	2.105935	-2.604009
H	2.545222	1.157574	-1.276853
H	-2.957320	2.228938	0.658559

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	1.720865
O2	C13	1.388393
O2	C23	1.333980
O3	C21	1.414863
O3	C22	1.413931
O4	C24	1.369800
O4	C25	1.356722
O5	C24	1.210809
N6	C20	1.462187
N6	C19	1.460012
N6	C24	1.339923
N7	N8	1.320507
N7	C23	1.305509
N8	C27	1.302625
C9	C11	1.505391
C9	C10	1.495178
C9	C12	1.487828
C9	H28	1.086767
C10	C11	1.495444
C10	H29	1.082417
C10	H30	1.082127
C11	H32	1.082552
C11	H31	1.081874
C12	C13	1.392025
C12	C14	1.391480
C13	C15	1.388019
C14	C16	1.387483
C14	H33	1.082220
C15	C18	1.497932
C15	C17	1.392727
C16	C17	1.386368
C16	H34	1.082090
C17	H35	1.082888
C18	H36	1.091484
C18	H38	1.090674
C18	H37	1.088631
C19	C21	1.517590
C19	H39	1.091527
C19	H40	1.086740
C20	C22	1.518284
C20	H42	1.091374
C20	H41	1.085566
C21	H44	1.099201
C21	H43	1.090654
C22	H46	1.099557
C22	H45	1.090617
C23	C25	1.406568
C25	C26	1.360866
C26	C27	1.398707
C26	H47	1.081284

Solvation input


CPCM Dielectric	-0.04055725Eh
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	-1661.49857649	Eh
Nuclear Repulsion	2768.01637246	Eh
Electronic Energy	-4429.51494895	Eh
One Electron Energy	-7776.45409178	Eh
Two Electron Energy	3346.93914283	Eh
Potential Energy	-3317.26952797	Eh
Kinetic Energy	1655.77095148	Eh
Virial Ratio	2.00345919
Dispersion correction	-0.027641324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.38069	-30.89626	1.48443
y	-1.84764	3.62723	1.77959
z	-6.42592	4.99982	-1.42609
μ [Debye]			6.91641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49857649	Eh
CPCM Dielectric	-0.04055725	Eh
Nuclear Repulsion	2768.01637246	Eh
Dispersion correction	-0.027641324	Eh

Report data

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