cyclopyrimorate_CONF52_gas

Title:	cyclopyrimorate_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375418
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_CONF52_gas
Cl	-4.613685	0.430593	1.866351
O	0.101002	-1.029718	-0.913120
O	3.941842	3.927119	-0.137100
O	-0.084546	1.460382	-0.322077
O	-0.805152	3.471102	0.429483
N	1.253853	3.218085	-0.502462
N	-1.900840	-1.555687	0.054980
N	-2.998121	-1.213124	0.704577
C	1.650624	-1.921267	1.196312
C	1.934064	-2.442121	2.569668
C	0.693148	-1.645976	2.323727
C	1.265118	-2.835402	0.087293
C	0.449545	-2.369608	-0.937892
C	1.700939	-4.152633	0.014779
C	0.035536	-3.157370	-2.002408
C	1.314436	-4.966898	-1.037486
C	0.489266	-4.471709	-2.033335
C	-0.879755	-2.617255	-3.058118
C	1.630311	4.611067	-0.342911
C	2.311341	2.397230	-1.070221
C	2.923473	4.693585	0.452854
C	3.578133	2.576353	-0.246897
C	-1.005181	-0.665718	-0.255558
C	0.048383	2.793722	-0.080320
C	-1.130960	0.706597	0.064318
C	-2.268976	1.074449	0.730247
C	-3.166869	0.037581	1.019835
H	2.252834	-1.071915	0.886480
H	1.815836	-3.501654	2.755945
H	2.741180	-1.987591	3.128619
H	0.634939	-0.637939	2.713817
H	-0.249233	-2.178000	2.322110
H	2.352910	-4.539527	0.786980
H	1.662438	-5.990205	-1.084435
H	0.183913	-5.114360	-2.849786
H	-1.869993	-2.416234	-2.645854
H	-1.000649	-3.333671	-3.869086
H	-0.507029	-1.687449	-3.488431
H	1.770716	5.058238	-1.332451
H	0.834758	5.154624	0.160732
H	2.026292	1.349366	-1.096890
H	2.491587	2.718239	-2.101576
H	3.276034	5.725161	0.490825
H	2.732866	4.364128	1.484925
H	4.408482	2.054240	-0.724848
H	3.426547	2.128590	0.747085
H	-2.477668	2.087518	1.028651

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	1.721721
O2	C23	1.337357
O2	C13	1.384703
O3	C22	1.403178
O3	C21	1.404490
O4	C24	1.361584
O4	C25	1.346282
O5	C24	1.203023
N6	C19	1.451749
N6	C20	1.454109
N6	C24	1.345900
N7	N8	1.320360
N7	C23	1.300263
N8	C27	1.300818
C9	C10	1.495906
C9	H28	1.086302
C9	C12	1.488012
C9	C11	1.504530
C10	H30	1.081878
C10	H29	1.082260
C10	C11	1.494726
C11	H32	1.082189
C11	H31	1.082450
C12	C14	1.389351
C12	C13	1.390370
C13	C15	1.387504
C14	H33	1.082149
C14	C16	1.385523
C15	C17	1.390796
C15	C18	1.498000
C16	H34	1.081881
C16	C17	1.384858
C17	H35	1.082974
C18	H38	1.090245
C18	H36	1.091303
C18	H37	1.088823
C19	H40	1.087205
C19	H39	1.094927
C19	C21	1.520631
C20	C22	1.521417
C20	H42	1.095093
C20	H41	1.086270
C21	H43	1.090821
C21	H44	1.100020
C22	H45	1.091109
C22	H46	1.100668
C23	C25	1.414705
C25	C26	1.368889
C26	H47	1.076525
C26	C27	1.401845

Total SCF energy

	Value	Units
Total Energy	-1661.47590856	Eh
Nuclear Repulsion	2698.27152704	Eh
Electronic Energy	-4359.74743560	Eh
One Electron Energy	-7636.18830314	Eh
Two Electron Energy	3276.44086755	Eh
Potential Energy	-3317.32343320	Eh
Kinetic Energy	1655.84752464	Eh
Virial Ratio	2.00339910
Dispersion correction	-0.025042233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.01806	-29.31718	1.70088
y	-2.01220	2.75388	0.74169
z	-5.96653	5.44949	-0.51704
μ [Debye]			4.89612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47590856	Eh
Final Single Point Energy	-1661.50095079
Nuclear Repulsion	2698.27152704	Eh
Dispersion correction	-0.025042233	Eh

Report data

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