cyclopyrimorate_CONF88_gas

Title:	cyclopyrimorate_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375403
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_CONF88_gas
Cl	-5.078686	0.546426	-1.022658
O	0.184402	-0.892748	0.530935
O	3.288110	4.859284	0.544874
O	-0.356556	1.753607	0.361664
O	0.586026	1.461319	-1.659378
N	1.651520	2.663438	-0.045662
N	-1.953644	-1.449614	-0.073786
N	-3.173951	-1.103260	-0.432023
C	0.863645	-2.582293	-1.631181
C	1.924309	-3.010273	-2.598045
C	1.886240	-1.597438	-2.110311
C	0.870127	-3.059792	-0.224393
C	0.468212	-2.221360	0.808242
C	1.242089	-4.355851	0.112795
C	0.410323	-2.621665	2.136770
C	1.208420	-4.787089	1.428498
C	0.793761	-3.925346	2.430187
C	-0.058220	-1.682082	3.207143
C	2.820264	2.946047	-0.858884
C	1.758983	3.146124	1.319246
C	3.139192	4.429276	-0.784172
C	2.128723	4.622029	1.297597
C	-1.043101	-0.542103	0.154027
C	0.653524	1.917204	-0.550525
C	-1.304263	0.837541	0.040242
C	-2.560619	1.201716	-0.334872
C	-3.468162	0.158907	-0.556290
H	-0.132857	-2.463624	-2.046239
H	2.723283	-3.645576	-2.236669
H	1.627792	-3.216346	-3.617995
H	1.561065	-0.813594	-2.778947
H	2.648120	-1.289467	-1.405890
H	1.551723	-5.033104	-0.672591
H	1.503452	-5.798656	1.673893
H	0.761027	-4.266001	3.457635
H	0.507282	-0.749760	3.210705
H	0.044680	-2.136345	4.191259
H	-1.111381	-1.424533	3.078315
H	3.669217	2.360381	-0.488885
H	2.631824	2.647968	-1.887591
H	0.824856	3.007998	1.856449
H	2.532942	2.575570	1.844733
H	4.078483	4.636659	-1.298734
H	2.344258	4.995367	-1.291683
H	2.324244	4.970684	2.312801
H	1.279130	5.197664	0.900711
H	-2.844000	2.238719	-0.445463

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	1.720889
O2	C23	1.331080
O2	C13	1.386599
O3	C22	1.402519
O3	C21	1.404794
O4	C25	1.356701
O4	C24	1.370808
O5	C24	1.200809
N6	C20	1.451726
N6	C19	1.451606
N6	C24	1.344525
N7	N8	1.318121
N7	C23	1.305589
N8	C27	1.301948
C9	C12	1.485631
C9	H28	1.085989
C9	C11	1.498401
C9	C10	1.497665
C10	C11	1.495138
C10	H29	1.082849
C10	H30	1.081983
C11	H32	1.082366
C11	H31	1.080382
C12	C14	1.389899
C12	C13	1.389546
C13	C15	1.388734
C14	C16	1.384982
C14	H33	1.082301
C15	C17	1.390217
C15	C18	1.499349
C16	H34	1.081911
C16	C17	1.384891
C17	H35	1.082944
C18	H37	1.088773
C18	H38	1.091822
C18	H36	1.090426
C19	C21	1.518968
C19	H40	1.087474
C19	H39	1.095730
C20	H42	1.095756
C20	C22	1.521667
C20	H41	1.086397
C21	H43	1.090894
C21	H44	1.099976
C22	H45	1.091067
C22	H46	1.100310
C23	C25	1.408748
C25	C26	1.360795
C26	H47	1.080699
C26	C27	1.400040

Total SCF energy

	Value	Units
Total Energy	-1661.47607165	Eh
Nuclear Repulsion	2701.42296615	Eh
Electronic Energy	-4362.89903780	Eh
One Electron Energy	-7642.95072560	Eh
Two Electron Energy	3280.05168780	Eh
Potential Energy	-3317.32785877	Eh
Kinetic Energy	1655.85178712	Eh
Virial Ratio	2.00339661
Dispersion correction	-0.024979043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.60634	-32.45206	1.15429
y	0.87759	0.47965	1.35724
z	5.61760	-4.76511	0.85249
μ [Debye]			5.02043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47607165	Eh
Final Single Point Energy	-1661.50105069
Nuclear Repulsion	2701.42296615	Eh
Dispersion correction	-0.024979043	Eh

Report data

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