cyclopyrimorate_CONF83_gas

Title:	cyclopyrimorate_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293477
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF83_gas
Cl	-4.950666	0.357897	1.587898
O	-0.028739	-0.750917	-1.006095
O	3.995349	3.066474	-0.660067
O	-0.561083	1.806858	-0.553553
O	-0.142525	2.447136	1.568195
N	1.242548	3.057337	-0.133242
N	-2.001249	-1.435937	-0.059473
N	-3.140680	-1.164375	0.543003
C	1.607032	-1.319147	1.144535
C	1.967865	-1.705088	2.543393
C	0.629367	-1.099450	2.267370
C	1.336000	-2.342277	0.099068
C	0.474986	-2.040524	-0.950732
C	1.919138	-3.603368	0.107890
C	0.162985	-2.931909	-1.966513
C	1.633686	-4.519855	-0.891514
C	0.765504	-4.184675	-1.917060
C	-0.797142	-2.562566	-3.055351
C	2.150196	3.811755	0.713149
C	1.727843	2.887291	-1.493187
C	3.532294	3.180250	0.660569
C	3.129888	2.297240	-1.453386
C	-1.181695	-0.475452	-0.391336
C	0.176731	2.443860	0.409239
C	-1.460002	0.880249	-0.142647
C	-2.632871	1.170408	0.487957
C	-3.445776	0.075674	0.803205
H	2.088698	-0.418579	0.772723
H	1.997402	-2.755813	2.801090
H	2.710642	-1.109009	3.056594
H	0.436009	-0.083384	2.585160
H	-0.231020	-1.754877	2.312115
H	2.607489	-3.864267	0.901011
H	2.096165	-5.497758	-0.874814
H	0.543820	-4.905791	-2.693928
H	-1.810576	-2.467466	-2.662010
H	-0.814782	-3.325880	-3.831517
H	-0.536549	-1.614825	-3.527058
H	2.196590	4.843229	0.349370
H	1.773648	3.831510	1.733037
H	1.069432	2.240102	-2.064723
H	1.746940	3.864741	-1.985591
H	4.249494	3.798345	1.202788
H	3.499071	2.195465	1.151290
H	3.551969	2.268131	-2.459050
H	3.072036	1.261816	-1.084047
H	-2.921272	2.181655	0.734115

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	1.720490
O2	C13	1.385601
O2	C23	1.335334
O3	C21	1.404081
O3	C22	1.403602
O4	C24	1.370076
O4	C25	1.354807
O5	C24	1.202129
N6	C20	1.453918
N6	C19	1.452360
N6	C24	1.344100
N7	N8	1.317204
N7	C23	1.305501
N8	C27	1.303269
C9	C11	1.504943
C9	C10	1.495311
C9	C12	1.487701
C9	H28	1.086862
C10	C11	1.494845
C10	H29	1.082268
C10	H30	1.081852
C11	H32	1.082521
C11	H31	1.082020
C12	C13	1.390856
C12	C14	1.389417
C13	C15	1.386983
C14	C16	1.385727
C14	H33	1.082098
C15	C18	1.497941
C15	C17	1.391006
C16	C17	1.384857
C16	H34	1.081878
C17	H35	1.082902
C18	H36	1.091242
C18	H38	1.090243
C18	H37	1.088758
C19	C21	1.520447
C19	H39	1.094727
C19	H40	1.087359
C20	C22	1.521668
C20	H42	1.094639
C20	H41	1.085823
C21	H44	1.100778
C21	H43	1.091063
C22	H46	1.100846
C22	H45	1.091036
C23	C25	1.406139
C25	C26	1.362892
C26	C27	1.399514
C26	H47	1.079995

Total SCF energy

	Value	Units
Total Energy	-1661.47560267	Eh
Nuclear Repulsion	2753.93356513	Eh
Electronic Energy	-4415.40916780	Eh
One Electron Energy	-7747.68900725	Eh
Two Electron Energy	3332.27983945	Eh
Potential Energy	-3317.32576472	Eh
Kinetic Energy	1655.85016205	Eh
Virial Ratio	2.00339731
Dispersion correction	-0.027157152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.75203	-31.50801	1.24403
y	-1.71595	2.76460	1.04865
z	-5.98693	5.16270	-0.82423
μ [Debye]			4.63600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47560267	Eh
Nuclear Repulsion	2753.93356513	Eh
Dispersion correction	-0.027157152	Eh

Report data

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