cyclopyrimorate_CONF12_gas

Title:	cyclopyrimorate_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375433
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_CONF12_gas
Cl	-5.090412	0.322081	-0.456625
O	0.331684	-0.778682	0.804022
O	3.279636	4.936528	-0.308731
O	-0.303793	1.804039	0.279117
O	0.509461	1.175075	-1.722257
N	1.635713	2.672150	-0.428845
N	-1.840577	-1.448628	0.515506
N	-3.097177	-1.180725	0.224028
C	1.116352	-2.248214	-1.426757
C	-0.141461	-2.299588	-2.249222
C	1.056093	-3.095281	-2.658318
C	1.147840	-2.842294	-0.065587
C	0.710791	-2.096414	1.023567
C	1.612286	-4.127183	0.188664
C	0.701777	-2.573634	2.326066
C	1.620467	-4.637963	1.476476
C	1.170460	-3.866403	2.534182
C	0.191203	-1.733201	3.457054
C	2.732834	2.831138	-1.366277
C	1.836698	3.361744	0.833550
C	3.033312	4.309533	-1.541641
C	2.182293	4.817053	0.556929
C	-0.936159	-0.507253	0.499404
C	0.633662	1.823720	-0.718451
C	-1.247093	0.832324	0.197290
C	-2.542114	1.115443	-0.110991
C	-3.436291	0.039386	-0.079196
H	1.677648	-1.325672	-1.525060
H	-0.984022	-2.840247	-1.838843
H	-0.403519	-1.415081	-2.813707
H	1.626243	-2.771376	-3.518759
H	0.999884	-4.171041	-2.552884
H	1.978892	-4.729120	-0.632124
H	1.988135	-5.639295	1.657150
H	1.178361	-4.269017	3.539457
H	-0.884805	-1.569669	3.372137
H	0.670940	-0.754667	3.489673
H	0.370816	-2.222298	4.413102
H	3.617789	2.310933	-0.983285
H	2.467957	2.380734	-2.319969
H	0.946223	3.306829	1.453366
H	2.654573	2.881688	1.382485
H	3.926239	4.439045	-2.154594
H	2.193005	4.790445	-2.063724
H	2.447434	5.318944	1.488740
H	1.298182	5.323428	0.141312
H	-2.862417	2.117178	-0.359951

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	1.720025
O2	C23	1.331875
O2	C13	1.388647
O3	C22	1.402784
O3	C21	1.404943
O4	C25	1.356739
O4	C24	1.369069
O5	C24	1.201579
N6	C19	1.451802
N6	C20	1.452438
N6	C24	1.344549
N7	N8	1.317488
N7	C23	1.305534
N8	C27	1.302157
C9	C11	1.495960
C9	C12	1.485499
C9	H28	1.084343
C9	C10	1.503723
C10	C11	1.494865
C10	H30	1.081513
C10	H29	1.081958
C11	H31	1.081824
C11	H32	1.082375
C12	C14	1.389710
C12	C13	1.390541
C13	C15	1.387200
C14	C16	1.385432
C14	H33	1.081860
C15	C18	1.498715
C15	C17	1.390765
C16	H34	1.081891
C16	C17	1.384396
C17	H35	1.082930
C18	H38	1.088809
C18	H36	1.091672
C18	H37	1.090294
C19	H40	1.087452
C19	C21	1.518780
C19	H39	1.095647
C20	C22	1.521144
C20	H42	1.095766
C20	H41	1.086339
C21	H43	1.090781
C21	H44	1.099983
C22	H45	1.091085
C22	H46	1.100366
C23	C25	1.407984
C25	C26	1.360982
C26	C27	1.399451
C26	H47	1.080763

Total SCF energy

	Value	Units
Total Energy	-1661.47761129	Eh
Nuclear Repulsion	2711.68539325	Eh
Electronic Energy	-4373.16300454	Eh
One Electron Energy	-7663.54972083	Eh
Two Electron Energy	3290.38671628	Eh
Potential Energy	-3317.33104714	Eh
Kinetic Energy	1655.85343585	Eh
Virial Ratio	2.00339654
Dispersion correction	-0.025480217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.37774	-29.22603	1.15171
y	0.92101	0.59492	1.51593
z	0.41751	0.02221	0.43972
μ [Debye]			4.96648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47761129	Eh
Final Single Point Energy	-1661.50309151
Nuclear Repulsion	2711.68539325	Eh
Dispersion correction	-0.025480217	Eh

Report data

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