cyclopyrimorate_CONF59_gas

Title:	cyclopyrimorate_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375415
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_CONF59_gas
Cl	-4.954927	0.312244	1.508038
O	-0.007912	-0.838483	-1.018182
O	4.005299	3.023772	-0.542405
O	-0.541235	1.723421	-0.616285
O	-0.245214	2.518028	1.474552
N	1.223234	3.025726	-0.190145
N	-1.993854	-1.505765	-0.089458
N	-3.139091	-1.225842	0.497906
C	1.596270	-1.263069	1.192704
C	1.907291	-1.577054	2.621283
C	0.579246	-0.988852	2.267600
C	1.366471	-2.341359	0.193406
C	0.519262	-2.112895	-0.885918
C	1.979167	-3.585601	0.276629
C	0.243451	-3.064134	-1.857166
C	1.735044	-4.557943	-0.679970
C	0.876013	-4.296995	-1.734367
C	-0.712293	-2.778247	-2.974298
C	2.072953	3.853230	0.648343
C	1.793767	2.757397	-1.500488
C	3.456855	3.230736	0.733737
C	3.195977	2.190083	-1.329870
C	-1.169386	-0.550802	-0.424184
C	0.136107	2.436873	0.337110
C	-1.449005	0.808992	-0.199502
C	-2.629126	1.108557	0.414465
C	-3.444457	0.018185	0.738390
H	2.091059	-0.381578	0.792913
H	1.926998	-2.613991	2.930793
H	2.631108	-0.954930	3.130724
H	0.373627	0.041030	2.528305
H	-0.281399	-1.643782	2.317212
H	2.657864	-3.789023	1.094544
H	2.221306	-5.521547	-0.606237
H	0.684018	-5.062124	-2.476297
H	-0.463127	-1.858190	-3.503545
H	-1.729690	-2.674630	-2.593669
H	-0.712557	-3.589523	-3.700423
H	2.139340	4.851940	0.204856
H	1.632001	3.952422	1.637264
H	1.177920	2.058950	-2.059298
H	1.835674	3.694308	-2.064826
H	4.135484	3.891919	1.274686
H	3.392984	2.284185	1.292033
H	3.679925	2.093794	-2.302931
H	3.124162	1.183037	-0.890825
H	-2.921808	2.122295	0.643748

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	1.720566
O2	C23	1.335895
O2	C13	1.385472
O3	C22	1.403617
O3	C21	1.404337
O4	C24	1.369952
O4	C25	1.354229
O5	C24	1.202400
N6	C20	1.454134
N6	C19	1.452531
N6	C24	1.344095
N7	N8	1.317164
N7	C23	1.305275
N8	C27	1.303336
C9	H28	1.087049
C9	C10	1.495379
C9	C12	1.487990
C9	C11	1.504970
C10	H29	1.082323
C10	H30	1.081887
C10	C11	1.494917
C11	H31	1.082083
C11	H32	1.082638
C12	C14	1.389410
C12	C13	1.391007
C13	C15	1.387173
C14	C16	1.385686
C14	H33	1.082125
C15	C17	1.391100
C15	C18	1.497719
C16	H34	1.081859
C16	C17	1.384840
C17	H35	1.082933
C18	H36	1.090271
C18	H37	1.091197
C18	H38	1.088773
C19	H39	1.094765
C19	H40	1.087310
C19	C21	1.519860
C20	H41	1.085985
C20	H42	1.094548
C20	C22	1.522218
C21	H44	1.100787
C21	H43	1.091021
C22	H45	1.091020
C22	H46	1.100936
C23	C25	1.406310
C25	C26	1.363591
C26	H47	1.079768
C26	C27	1.399501

Total SCF energy

	Value	Units
Total Energy	-1661.47545600	Eh
Nuclear Repulsion	2757.04449489	Eh
Electronic Energy	-4418.51995090	Eh
One Electron Energy	-7753.87387454	Eh
Two Electron Energy	3335.35392364	Eh
Potential Energy	-3317.32416481	Eh
Kinetic Energy	1655.84870881	Eh
Virial Ratio	2.00339810
Dispersion correction	-0.027390506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.85563	-31.56535	1.29028
y	-1.55428	2.57104	1.01676
z	-4.99954	4.20461	-0.79493
μ [Debye]			4.63872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.475456	Eh
Final Single Point Energy	-1661.50284651
Nuclear Repulsion	2757.04449489	Eh
Dispersion correction	-0.027390506	Eh

Report data

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