cyclopyrimorate_CONF9_gas

Title:	cyclopyrimorate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375402
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_gas
Cl	-5.254744	0.135134	0.908258
O	0.274802	-0.409032	-0.226390
O	3.896215	2.521608	-0.563667
O	-0.612366	2.074676	0.306769
O	-0.450921	2.052508	-1.937752
N	1.147065	3.070452	-0.668888
N	-1.817969	-1.308359	0.044940
N	-3.101602	-1.167491	0.313999
C	1.409619	-1.715056	1.944389
C	1.423001	-2.567986	3.173432
C	0.183116	-1.816489	2.807950
C	1.421111	-2.320955	0.585533
C	0.802771	-1.667423	-0.473633
C	2.046485	-3.531694	0.314822
C	0.761672	-2.169962	-1.767149
C	2.032334	-4.063375	-0.964130
C	1.396057	-3.387508	-1.991407
C	0.049357	-1.445421	-2.868255
C	2.003335	3.368749	-1.805784
C	1.862778	3.137104	0.595852
C	3.203719	2.434634	-1.784764
C	3.075383	2.218035	0.534021
C	-1.027487	-0.272083	0.025560
C	0.019581	2.366271	-0.878260
C	-1.481517	1.038005	0.276349
C	-2.805475	1.191799	0.551943
C	-3.573748	0.020688	0.560255
H	1.955177	-0.778849	2.022310
H	1.405678	-3.644118	3.059332
H	2.004525	-2.227324	4.019783
H	-0.099568	-0.956932	3.402003
H	-0.652432	-2.384430	2.420019
H	2.551531	-4.056743	1.114863
H	2.525267	-5.005766	-1.162361
H	1.386141	-3.808120	-2.989260
H	0.288207	-1.885600	-3.835123
H	0.305496	-0.387220	-2.907073
H	-1.032804	-1.508858	-2.738957
H	1.442561	3.263842	-2.731378
H	2.332551	4.408599	-1.725540
H	2.183313	4.171099	0.752001
H	1.218066	2.866068	1.426915
H	2.863481	1.405279	-1.971759
H	3.908488	2.702601	-2.573430
H	2.730165	1.174010	0.491145
H	3.683276	2.335045	1.432949
H	-3.237243	2.161291	0.755860

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	1.720451
O2	C13	1.386877
O2	C23	1.333488
O3	C22	1.403866
O3	C21	1.406483
O4	C25	1.353158
O4	C24	1.374292
O5	C24	1.200976
N6	C24	1.345707
N6	C20	1.454735
N6	C19	1.454205
N7	N8	1.319072
N7	C23	1.303497
N8	C27	1.302050
C9	C10	1.496067
C9	H28	1.086365
C9	C12	1.487863
C9	C11	1.503441
C10	H30	1.081911
C10	H29	1.082303
C10	C11	1.495206
C11	H32	1.082214
C11	H31	1.082427
C12	C14	1.389340
C12	C13	1.389705
C13	C15	1.388315
C14	H33	1.082041
C14	C16	1.385137
C15	C18	1.498261
C15	C17	1.391098
C16	H34	1.081841
C16	C17	1.384537
C17	H35	1.082924
C18	H37	1.089451
C18	H36	1.088871
C18	H38	1.091703
C19	H40	1.093668
C19	H39	1.087289
C19	C21	1.521162
C20	C22	1.522801
C20	H41	1.093742
C20	H42	1.086177
C21	H43	1.100137
C21	H44	1.091100
C22	H45	1.100455
C22	H46	1.091465
C23	C25	1.409031
C25	C26	1.361055
C26	H47	1.080704
C26	C27	1.400648

Total SCF energy

	Value	Units
Total Energy	-1661.47650121	Eh
Nuclear Repulsion	2777.13565845	Eh
Electronic Energy	-4438.61215966	Eh
One Electron Energy	-7794.14953355	Eh
Two Electron Energy	3355.53737389	Eh
Potential Energy	-3317.32293462	Eh
Kinetic Energy	1655.84643341	Eh
Virial Ratio	2.00340011
Dispersion correction	-0.027597602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.46782	-32.16778	1.30004
y	-2.13032	3.31085	1.18053
z	-1.69302	2.16144	0.46841
μ [Debye]			4.61960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47650121	Eh
Final Single Point Energy	-1661.50409881
Nuclear Repulsion	2777.13565845	Eh
Dispersion correction	-0.027597602	Eh

Report data

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