cyclopyrimorate_CONF28_gas

Title:	cyclopyrimorate_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375429
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_CONF28_gas
Cl	-5.143646	0.530573	0.745613
O	0.248409	-0.908351	-0.271137
O	3.458061	4.666635	-0.558886
O	-0.260479	1.723137	0.182872
O	0.023571	1.520595	-2.041710
N	1.557424	2.621338	-0.767274
N	-1.960166	-1.453476	-0.013801
N	-3.209712	-1.108974	0.227553
C	0.371286	-2.414058	2.121186
C	1.145434	-1.258876	2.680308
C	1.262058	-2.612485	3.307720
C	0.719959	-2.995229	0.798089
C	0.583935	-2.248786	-0.366050
C	1.152624	-4.309807	0.672757
C	0.848954	-2.754193	-1.632137
C	1.435699	-4.846347	-0.572202
C	1.284135	-4.072808	-1.711172
C	0.660633	-1.913244	-2.858243
C	2.445999	2.909989	-1.878793
C	2.099794	2.984882	0.530249
C	2.887900	4.360957	-1.805947
C	2.555764	4.434573	0.489772
C	-1.015234	-0.554342	-0.051966
C	0.433178	1.916269	-0.985010
C	-1.266332	0.817345	0.151086
C	-2.555363	1.180328	0.396434
C	-3.496863	0.145031	0.426681
H	-0.694734	-2.412354	2.329957
H	1.990815	-0.897344	2.109370
H	0.602760	-0.484876	3.207393
H	0.797618	-2.780420	4.270270
H	2.189220	-3.152921	3.164670
H	1.260885	-4.913556	1.564775
H	1.772346	-5.871082	-0.655888
H	1.499099	-4.496563	-2.684312
H	-0.383850	-1.627121	-2.989167
H	0.965987	-2.461406	-3.747992
H	1.235576	-0.988885	-2.817615
H	3.318470	2.248607	-1.829637
H	1.932721	2.715800	-2.817797
H	1.357718	2.854915	1.312785
H	2.948997	2.333060	0.765256
H	3.645395	4.558825	-2.565512
H	2.025895	5.012555	-2.010956
H	3.065922	4.689297	1.419914
H	1.673726	5.085913	0.398575
H	-2.832906	2.210662	0.567990

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	1.721120
O2	C23	1.330471
O2	C13	1.385046
O3	C22	1.402739
O3	C21	1.404879
O4	C25	1.353961
O4	C24	1.372009
O5	C24	1.200396
N6	C19	1.452019
N6	C20	1.452548
N6	C24	1.344790
N7	N8	1.318446
N7	C23	1.304912
N8	C27	1.301782
C9	C12	1.486579
C9	H28	1.086272
C9	C10	1.498789
C9	C11	1.496900
C10	H30	1.082308
C10	H29	1.082287
C10	C11	1.496497
C11	H32	1.082665
C11	H31	1.081855
C12	C14	1.389612
C12	C13	1.389568
C13	C15	1.388758
C14	C16	1.384893
C14	H33	1.082557
C15	C18	1.498665
C15	C17	1.390818
C16	C17	1.385131
C16	H34	1.081858
C17	H35	1.082949
C18	H37	1.088750
C18	H36	1.090849
C18	H38	1.089334
C19	C21	1.518516
C19	H40	1.087608
C19	H39	1.095923
C20	C22	1.520247
C20	H41	1.086246
C20	H42	1.096014
C21	H43	1.090821
C21	H44	1.099846
C22	H45	1.091013
C22	H46	1.100251
C23	C25	1.409186
C25	C26	1.361453
C26	H47	1.080763
C26	C27	1.399706

Total SCF energy

	Value	Units
Total Energy	-1661.47654135	Eh
Nuclear Repulsion	2708.55174263	Eh
Electronic Energy	-4370.02828397	Eh
One Electron Energy	-7657.11319885	Eh
Two Electron Energy	3287.08491488	Eh
Potential Energy	-3317.33468990	Eh
Kinetic Energy	1655.85814856	Eh
Virial Ratio	2.00339304
Dispersion correction	-0.025244628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.00527	-32.58446	1.42081
y	0.98616	0.27915	1.26531
z	-0.69639	1.17358	0.47719
μ [Debye]			4.98569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47654135	Eh
Final Single Point Energy	-1661.50178597
Nuclear Repulsion	2708.55174263	Eh
Dispersion correction	-0.025244628	Eh

Report data

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