cyclopyrimorate_CONF56_gas

Title:	cyclopyrimorate_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375416
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_CONF56_gas
Cl	-4.797834	0.461861	1.382775
O	0.314239	-1.043524	-0.540799
O	3.611133	4.262150	-1.381060
O	0.088540	1.423653	0.147759
O	-0.846101	3.473909	0.361965
N	1.377275	3.219282	-0.044807
N	-1.844215	-1.544928	0.024014
N	-3.034271	-1.190080	0.471377
C	1.446180	-2.248238	1.677319
C	1.468875	-2.919230	3.013761
C	0.331139	-2.016017	2.659509
C	1.202880	-3.017275	0.427498
C	0.597130	-2.394410	-0.657712
C	1.575949	-4.347571	0.279487
C	0.334776	-3.037024	-1.859032
C	1.332098	-5.021398	-0.906198
C	0.717768	-4.370088	-1.962768
C	-0.347936	-2.325664	-2.987230
C	1.666093	4.642122	0.004939
C	2.548028	2.386923	-0.274255
C	2.455121	5.044759	-1.229651
C	3.295682	2.899623	-1.496186
C	-0.883236	-0.673402	-0.075647
C	0.121664	2.785381	0.172909
C	-1.031204	0.686552	0.282026
C	-2.260739	1.064493	0.749071
C	-3.226397	0.050703	0.812423
H	2.135643	-1.417183	1.561337
H	1.263652	-3.980694	3.065577
H	2.196111	-2.579270	3.739213
H	0.264343	-1.048530	3.140373
H	-0.625257	-2.476972	2.449643
H	2.066629	-4.855133	1.099723
H	1.628620	-6.056685	-1.010161
H	0.526757	-4.901912	-2.886671
H	-1.387957	-2.108055	-2.738075
H	-0.347465	-2.937731	-3.887752
H	0.137422	-1.379587	-3.228385
H	0.736914	5.204176	0.061825
H	2.247852	4.860422	0.907464
H	3.199676	2.431941	0.605717
H	2.265603	1.348555	-0.425808
H	1.808263	4.963432	-2.115693
H	2.775632	6.084089	-1.143736
H	2.687316	2.712999	-2.393722
H	4.234525	2.355816	-1.610199
H	-2.493053	2.070098	1.055711

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	1.721559
O2	C23	1.336901
O2	C13	1.385131
O3	C22	1.403297
O3	C21	1.404196
O4	C24	1.362363
O4	C25	1.347283
O5	C24	1.202656
N6	C19	1.452709
N6	C20	1.454693
N6	C24	1.346191
N7	N8	1.319956
N7	C23	1.301142
N8	C27	1.301064
C9	C10	1.495601
C9	H28	1.086031
C9	C12	1.487503
C9	C11	1.503975
C10	H30	1.082001
C10	H29	1.082362
C10	C11	1.495236
C11	H32	1.082228
C11	H31	1.082462
C12	C14	1.389523
C12	C13	1.390171
C13	C15	1.387426
C14	H33	1.082208
C14	C16	1.385408
C15	C17	1.390864
C15	C18	1.498319
C16	H34	1.081921
C16	C17	1.384899
C17	H35	1.083014
C18	H37	1.088837
C18	H36	1.091364
C18	H38	1.090316
C19	H39	1.087435
C19	H40	1.095742
C19	C21	1.519505
C20	H41	1.095912
C20	C22	1.521500
C20	H42	1.086711
C21	H44	1.091016
C21	H43	1.100050
C22	H46	1.090941
C22	H45	1.100231
C23	C25	1.413966
C25	C26	1.368476
C26	H47	1.076680
C26	C27	1.401527

Total SCF energy

	Value	Units
Total Energy	-1661.47666332	Eh
Nuclear Repulsion	2681.56481413	Eh
Electronic Energy	-4343.04147745	Eh
One Electron Energy	-7602.86687241	Eh
Two Electron Energy	3259.82539496	Eh
Potential Energy	-3317.31655910	Eh
Kinetic Energy	1655.83989577	Eh
Virial Ratio	2.00340417
Dispersion correction	-0.024445151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52295	-28.74849	1.77446
y	-1.98620	2.71299	0.72679
z	-5.95726	5.73256	-0.22470
μ [Debye]			4.90734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47666332	Eh
Final Single Point Energy	-1661.50110847
Nuclear Repulsion	2681.56481413	Eh
Dispersion correction	-0.024445151	Eh

Report data

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