cyclopyrimorate_CONF4_gas

Title:	cyclopyrimorate_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375427
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_CONF4_gas
Cl	-5.328825	0.246238	-0.539582
O	0.262702	-0.403908	0.150755
O	4.001112	2.493163	-0.049248
O	-0.609604	2.082666	-0.410198
O	-0.225306	2.124755	1.806553
N	1.277501	3.031000	0.350928
N	-1.864177	-1.259078	0.070706
N	-3.162342	-1.094720	-0.096169
C	1.381783	-1.742926	-2.000427
C	0.133362	-1.777519	-2.834939
C	1.313282	-2.613953	-3.215134
C	1.390115	-2.331976	-0.634161
C	0.781965	-1.660672	0.420194
C	2.008005	-3.544476	-0.355123
C	0.747661	-2.147811	1.720407
C	1.997983	-4.061752	0.929541
C	1.374268	-3.368170	1.952631
C	0.050604	-1.410752	2.823327
C	2.250304	3.352219	1.381990
C	1.846414	3.068498	-0.986432
C	3.451238	2.428267	1.243734
C	3.064464	2.156470	-1.038201
C	-1.051559	-0.242701	-0.004090
C	0.149237	2.385242	0.695630
C	-1.494658	1.069748	-0.264070
C	-2.833455	1.247891	-0.432718
C	-3.626701	0.097593	-0.337285
H	1.984659	-0.845221	-2.105755
H	-0.729713	-2.284534	-2.423206
H	-0.104353	-0.910173	-3.437178
H	1.895372	-2.325728	-4.080353
H	1.230123	-3.684529	-3.079500
H	2.502421	-4.081914	-1.153744
H	2.483756	-5.006138	1.135764
H	1.368986	-3.777202	2.955307
H	0.363627	-1.789294	3.795180
H	-1.030357	-1.545396	2.752672
H	0.245224	-0.339268	2.801204
H	2.558913	4.393900	1.254550
H	1.795414	3.253712	2.364697
H	1.115193	2.773095	-1.733177
H	2.142163	4.099000	-1.204127
H	4.236784	2.720990	1.941988
H	3.145638	1.400463	1.489206
H	3.565242	2.250968	-2.003379
H	2.733624	1.112667	-0.928418
H	-3.258337	2.221103	-0.633110

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	1.720536
O2	C23	1.333134
O2	C13	1.386249
O3	C21	1.406547
O3	C22	1.403104
O4	C25	1.353025
O4	C24	1.374863
O5	C24	1.200952
N6	C20	1.453823
N6	C19	1.453484
N6	C24	1.344917
N7	N8	1.319126
N7	C23	1.303443
N8	C27	1.302066
C9	C12	1.487862
C9	C11	1.496293
C9	H28	1.086475
C9	C10	1.502053
C10	H30	1.082354
C10	H29	1.082352
C10	C11	1.495454
C11	H31	1.081899
C11	H32	1.082333
C12	C14	1.389175
C12	C13	1.390022
C13	C15	1.388897
C14	C16	1.384932
C14	H33	1.082166
C15	C18	1.498525
C15	C17	1.391345
C16	H34	1.081836
C16	C17	1.384482
C17	H35	1.082910
C18	H36	1.088933
C18	H37	1.091603
C18	H38	1.089240
C19	C21	1.521527
C19	H39	1.093883
C19	H40	1.087355
C20	C22	1.522538
C20	H42	1.093980
C20	H41	1.086082
C21	H43	1.091022
C21	H44	1.100013
C22	H46	1.100469
C22	H45	1.091456
C23	C25	1.409414
C25	C26	1.361086
C26	C27	1.400547
C26	H47	1.080659

Total SCF energy

	Value	Units
Total Energy	-1661.47656040	Eh
Nuclear Repulsion	2775.85948457	Eh
Electronic Energy	-4437.33604497	Eh
One Electron Energy	-7791.58311640	Eh
Two Electron Energy	3354.24707144	Eh
Potential Energy	-3317.32413037	Eh
Kinetic Energy	1655.84756997	Eh
Virial Ratio	2.00339946
Dispersion correction	-0.027458833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.80418	-32.51102	1.29316
y	-2.77922	3.91032	1.13110
z	-1.21536	0.61116	-0.60420
μ [Debye]			4.62908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.4765604	Eh
Final Single Point Energy	-1661.50401923
Nuclear Repulsion	2775.85948457	Eh
Dispersion correction	-0.027458833	Eh

Report data

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