cyclopyrimorate_CONF12_water

Title:	cyclopyrimorate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375366
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_CONF12_water
Cl	-4.993654	0.600461	-0.584473
O	0.373054	-0.749436	0.661707
O	2.901796	5.171124	-0.321262
O	-0.184463	1.880758	0.339424
O	0.812476	1.257041	-1.576840
N	1.923250	2.539987	-0.050753
N	-1.816957	-1.333074	0.309977
N	-3.062879	-1.002133	0.020895
C	0.736600	-2.442297	-1.568962
C	-0.402693	-2.992636	-2.389269
C	1.007203	-3.292076	-2.773369
C	0.936206	-2.927404	-0.180405
C	0.700636	-2.080129	0.899803
C	1.330689	-4.230075	0.119054
C	0.841060	-2.461889	2.228731
C	1.473481	-4.649057	1.432245
C	1.235547	-3.772140	2.479168
C	0.577429	-1.494897	3.342706
C	3.044384	2.831965	-0.936865
C	1.861920	3.476125	1.067989
C	2.955930	4.270660	-1.410404
C	1.808449	4.896103	0.532888
C	-0.885814	-0.421404	0.370273
C	0.877746	1.857520	-0.525909
C	-1.150189	0.946832	0.156733
C	-2.429083	1.295324	-0.149097
C	-3.353765	0.247151	-0.201951
H	0.930388	-1.387001	-1.713237
H	-0.981948	-3.791829	-1.943749
H	-0.977756	-2.300677	-2.990732
H	1.419913	-2.786049	-3.636311
H	1.371130	-4.302725	-2.643779
H	1.533546	-4.929468	-0.681077
H	1.783759	-5.664738	1.639509
H	1.355516	-4.101560	3.503615
H	-0.452315	-1.132599	3.331495
H	1.226710	-0.620148	3.283762
H	0.747787	-1.969128	4.307731
H	3.967118	2.673168	-0.374766
H	3.054670	2.151229	-1.783826
H	1.006625	3.282761	1.708270
H	2.759363	3.333022	1.673383
H	3.839553	4.522137	-1.998236
H	2.074015	4.389168	-2.054597
H	1.854816	5.604718	1.360550
H	0.857403	5.050175	0.005083
H	-2.713330	2.323608	-0.325183

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	1.720578
O2	C23	1.333149
O2	C13	1.390951
O3	C22	1.414431
O3	C21	1.414212
O4	C25	1.355810
O4	C24	1.370266
O5	C24	1.212143
N6	C20	1.460034
N6	C19	1.458557
N6	C24	1.335894
N7	N8	1.321140
N7	C23	1.304533
N8	C27	1.301916
C9	C12	1.484339
C9	C10	1.507901
C9	H28	1.082598
C9	C11	1.498648
C10	H30	1.082249
C10	H29	1.082928
C10	C11	1.491645
C11	H31	1.082156
C11	H32	1.081965
C12	C14	1.393644
C12	C13	1.392917
C13	C15	1.389787
C14	C16	1.385787
C14	H33	1.081902
C15	C18	1.498504
C15	C17	1.391077
C16	H34	1.082053
C16	C17	1.386234
C17	H35	1.082775
C18	H36	1.091677
C18	H38	1.088664
C18	H37	1.090975
C19	H39	1.092067
C19	C21	1.517204
C19	H40	1.086669
C20	H42	1.091964
C20	C22	1.518397
C20	H41	1.085762
C21	H44	1.098546
C21	H43	1.090677
C22	H45	1.090555
C22	H46	1.098547
C23	C25	1.409810
C25	C26	1.360349
C26	H47	1.081282
C26	C27	1.398748

Solvation input


CPCM Dielectric	-0.04287458Eh
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	-1661.49963772	Eh
Nuclear Repulsion	2706.39281311	Eh
Electronic Energy	-4367.89245084	Eh
One Electron Energy	-7653.87273256	Eh
Two Electron Energy	3285.98028172	Eh
Potential Energy	-3317.26681592	Eh
Kinetic Energy	1655.76717820	Eh
Virial Ratio	2.00346212
Dispersion correction	-0.024847157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.74392	-28.20790	1.53602
y	-0.99945	3.07292	2.07347
z	1.42304	-0.39516	1.02788
μ [Debye]			7.06015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49963772	Eh
Final Single Point Energy	-1661.52448488
CPCM Dielectric	-0.04287458	Eh
Nuclear Repulsion	2706.39281311	Eh
Dispersion correction	-0.024847157	Eh

Report data

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