cyclopyrimorate_CONF66_gas

Title:	cyclopyrimorate_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375411
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_CONF66_gas
Cl	-5.013614	0.497619	1.058409
O	0.064121	-1.142382	-0.858870
O	3.454714	4.434666	-1.135304
O	-0.279921	1.458414	-0.576959
O	-0.237762	2.467574	1.441875
N	1.416497	2.820283	-0.083241
N	-2.059172	-1.613546	-0.141589
N	-3.234861	-1.220548	0.304399
C	0.527598	-2.176677	1.754340
C	1.288260	-0.903770	1.983061
C	1.581479	-2.111191	2.816661
C	0.738215	-2.982307	0.521684
C	0.439499	-2.466853	-0.735505
C	1.210734	-4.288100	0.584391
C	0.591008	-3.192952	-1.909882
C	1.380367	-5.039414	-0.566404
C	1.073952	-4.492230	-1.801848
C	0.241555	-2.589727	-3.237924
C	2.182251	3.695870	0.787277
C	2.132155	2.410049	-1.281722
C	2.717335	4.865727	-0.020762
C	2.672396	3.642277	-1.988955
C	-1.121598	-0.741910	-0.397863
C	0.273053	2.275051	0.371271
C	-1.302473	0.643668	-0.229721
C	-2.514871	1.059451	0.237466
C	-3.454393	0.051504	0.483104
H	-0.497370	-2.182890	2.113940
H	2.025469	-0.621591	1.241886
H	0.768907	-0.068635	2.435612
H	1.261950	-2.116063	3.850294
H	2.515957	-2.629194	2.640835
H	1.444366	-4.713044	1.552410
H	1.750796	-6.053823	-0.501459
H	1.203242	-5.082348	-2.700683
H	-0.809062	-2.297934	-3.280405
H	0.416396	-3.302424	-4.042305
H	0.834285	-1.698908	-3.450197
H	1.549332	4.053715	1.596348
H	3.012083	3.136419	1.234424
H	2.959829	1.747725	-1.001990
H	1.481474	1.856393	-1.952700
H	1.877502	5.505148	-0.331480
H	3.384837	5.468408	0.596910
H	1.829877	4.220675	-2.397164
H	3.306052	3.339284	-2.823763
H	-2.746620	2.099501	0.410293

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	1.720803
O2	C23	1.333730
O2	C13	1.382154
O3	C22	1.403076
O3	C21	1.404188
O4	C24	1.368143
O4	C25	1.352774
O5	C24	1.201745
N6	C20	1.454928
N6	C19	1.452871
N6	C24	1.345854
N7	N8	1.317421
N7	C23	1.305554
N8	C27	1.303168
C9	C12	1.487562
C9	H28	1.086237
C9	C10	1.500404
C9	C11	1.497825
C10	H29	1.082794
C10	C11	1.496239
C10	H30	1.082580
C11	H32	1.082816
C11	H31	1.081906
C12	C13	1.391204
C12	C14	1.390073
C13	C15	1.389005
C14	C16	1.384766
C14	H33	1.082692
C15	C17	1.390334
C15	C18	1.499898
C16	H34	1.081879
C16	C17	1.385504
C17	H35	1.082986
C18	H37	1.088823
C18	H36	1.091212
C18	H38	1.090847
C19	C21	1.519147
C19	H39	1.087766
C19	H40	1.096151
C20	C22	1.520008
C20	H42	1.086339
C20	H41	1.096343
C21	H44	1.091010
C21	H43	1.100329
C22	H46	1.090976
C22	H45	1.100462
C23	C25	1.407414
C25	C26	1.364202
C26	H47	1.079482
C26	C27	1.399642

Total SCF energy

	Value	Units
Total Energy	-1661.47551398	Eh
Nuclear Repulsion	2705.19053209	Eh
Electronic Energy	-4366.66604606	Eh
One Electron Energy	-7650.20875693	Eh
Two Electron Energy	3283.54271087	Eh
Potential Energy	-3317.31300642	Eh
Kinetic Energy	1655.83749244	Eh
Virial Ratio	2.00340494
Dispersion correction	-0.025566702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.88557	-32.40775	1.47782
y	0.71520	0.26689	0.98208
z	-5.23595	4.50575	-0.73020
μ [Debye]			4.87710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47551398	Eh
Final Single Point Energy	-1661.50108068
Nuclear Repulsion	2705.19053209	Eh
Dispersion correction	-0.025566702	Eh

Report data

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