cyclopyrimorate_CONF86_gas

Title:	cyclopyrimorate_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375404
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_CONF86_gas
Cl	-5.326438	0.301473	0.973418
O	0.103448	-0.487017	-0.457117
O	3.829506	2.491459	-1.170373
O	-0.788320	2.034545	-0.495469
O	0.086487	2.145094	1.572861
N	1.234136	2.967982	-0.217362
N	-1.950840	-1.304386	0.157313
N	-3.212738	-1.104699	0.485416
C	0.740839	-2.026122	1.850010
C	1.494549	-0.840540	2.370875
C	1.778613	-2.204720	2.914300
C	0.970440	-2.525081	0.469498
C	0.591246	-1.771784	-0.634818
C	1.540060	-3.769837	0.228063
C	0.751211	-2.204604	-1.945236
C	1.721698	-4.231786	-1.064814
C	1.330748	-3.452812	-2.141267
C	0.306953	-1.355782	-3.099243
C	2.391313	3.365884	0.565622
C	1.498901	2.941916	-1.646920
C	3.571844	2.475058	0.211391
C	2.717977	2.069975	-1.916592
C	-1.173287	-0.295856	-0.121359
C	0.204906	2.358455	0.397048
C	-1.621017	1.039214	-0.108323
C	-2.919116	1.254233	0.238200
C	-3.675864	0.111560	0.527738
H	-0.291407	-2.109470	2.176275
H	2.239071	-0.398622	1.720624
H	0.963218	-0.123860	2.980901
H	1.443282	-2.445316	3.914434
H	2.717957	-2.668973	2.641032
H	1.836410	-4.380641	1.071054
H	2.168760	-5.202184	-1.234479
H	1.470650	-3.817067	-3.151418
H	-0.772941	-1.197186	-3.090204
H	0.556989	-1.831451	-4.046054
H	0.778141	-0.371791	-3.090290
H	2.625589	4.409484	0.335004
H	2.160540	3.298792	1.626103
H	0.638834	2.571155	-2.197079
H	1.690722	3.965429	-1.982850
H	4.475096	2.825747	0.712732
H	3.367882	1.451658	0.560420
H	2.994923	2.129613	-2.970647
H	2.466982	1.022549	-1.691211
H	-3.343187	2.247304	0.278194

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	1.720201
O2	C13	1.385695
O2	C23	1.333915
O3	C21	1.405678
O3	C22	1.403563
O4	C25	1.354234
O4	C24	1.374046
O5	C24	1.200867
N6	C20	1.454103
N6	C19	1.452738
N6	C24	1.344744
N7	N8	1.319058
N7	C23	1.303603
N8	C27	1.302138
C9	H28	1.085784
C9	C12	1.485762
C9	C11	1.497192
C9	C10	1.498327
C10	C11	1.495657
C10	H29	1.082788
C10	H30	1.080775
C11	H32	1.082854
C11	H31	1.081943
C12	C13	1.389517
C12	C14	1.390027
C13	C15	1.389287
C14	H33	1.082376
C14	C16	1.384890
C15	C18	1.499865
C15	C17	1.390077
C16	H34	1.081815
C16	C17	1.385061
C17	H35	1.082894
C18	H38	1.091025
C18	H37	1.088683
C18	H36	1.091515
C19	C21	1.520758
C19	H39	1.094153
C19	H40	1.087372
C20	C22	1.522876
C20	H42	1.094177
C20	H41	1.086211
C21	H43	1.090958
C21	H44	1.100350
C22	H46	1.100407
C22	H45	1.091461
C23	C25	1.408206
C25	C26	1.360651
C26	H47	1.080567
C26	C27	1.400786

Total SCF energy

	Value	Units
Total Energy	-1661.47468057	Eh
Nuclear Repulsion	2776.72986262	Eh
Electronic Energy	-4438.20454319	Eh
One Electron Energy	-7793.32421389	Eh
Two Electron Energy	3355.11967070	Eh
Potential Energy	-3317.32961128	Eh
Kinetic Energy	1655.85493071	Eh
Virial Ratio	2.00339387
Dispersion correction	-0.027853999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.16779	-35.06936	1.09843
y	-1.25423	2.33907	1.08484
z	-6.02246	5.06288	-0.95958
μ [Debye]			4.62036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47468057	Eh
Final Single Point Energy	-1661.50253457
Nuclear Repulsion	2776.72986262	Eh
Dispersion correction	-0.027853999	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License