cyclopyrimorate_CONF75_gas

Title:	cyclopyrimorate_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293480
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF75_gas
Cl	-4.727819	0.483536	1.816543
O	0.060540	-1.060538	-0.784833
O	3.983949	3.771646	-0.295629
O	-0.162282	1.456981	-0.317035
O	-0.683015	3.374392	0.769601
N	1.251732	3.162530	-0.405147
N	-1.953785	-1.562039	0.169784
N	-3.067380	-1.198232	0.777446
C	0.972950	-2.253778	1.613995
C	1.831364	-1.031698	1.750286
C	2.208343	-2.294468	2.459245
C	0.902269	-3.000496	0.329168
C	0.388080	-2.403528	-0.815808
C	1.304087	-4.328026	0.238375
C	0.253605	-3.070657	-2.025671
C	1.191763	-5.022393	-0.954504
C	0.671755	-4.395241	-2.074734
C	-0.333688	-2.383950	-3.221786
C	1.691172	4.523372	-0.153335
C	2.207885	2.371289	-1.163169
C	3.070358	4.499467	0.484051
C	3.565701	2.445185	-0.480747
C	-1.056548	-0.679221	-0.158576
C	0.072443	2.737834	0.083718
C	-1.196698	0.703463	0.102089
C	-2.355198	1.093430	0.718005
C	-3.254341	0.064268	1.030599
H	0.032972	-2.231108	2.158900
H	2.430521	-0.739447	0.896775
H	1.453214	-0.201566	2.333655
H	2.089562	-2.341359	3.533742
H	3.063046	-2.843443	2.084284
H	1.703492	-4.816120	1.118508
H	1.508792	-6.055110	-1.012004
H	0.579145	-4.942407	-3.004638
H	-0.350117	-3.052818	-4.080682
H	0.232870	-1.496039	-3.504064
H	-1.360772	-2.067565	-3.033219
H	1.727480	5.067490	-1.103208
H	0.978032	5.027230	0.494808
H	1.886675	1.336409	-1.241610
H	2.279686	2.776068	-2.178364
H	3.458564	5.514899	0.575307
H	2.993383	4.075391	1.496259
H	4.318299	1.950101	-1.096488
H	3.514066	1.911905	0.480973
H	-2.576955	2.117713	0.965258

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	1.721810
O2	C13	1.382702
O2	C23	1.336221
O3	C21	1.404376
O3	C22	1.403103
O4	C24	1.362455
O4	C25	1.346652
O5	C24	1.202646
N6	C20	1.454266
N6	C19	1.452036
N6	C24	1.345391
N7	N8	1.319736
N7	C23	1.300854
N8	C27	1.301133
C9	C10	1.499643
C9	C11	1.497431
C9	C12	1.487738
C9	H28	1.086735
C10	C11	1.496437
C10	H29	1.082996
C10	H30	1.082791
C11	H32	1.082814
C11	H31	1.082059
C12	C14	1.389977
C12	C13	1.389867
C13	C15	1.388133
C14	C16	1.384819
C14	H33	1.082772
C15	C18	1.499057
C15	C17	1.389885
C16	C17	1.385151
C16	H34	1.081812
C17	H35	1.082908
C18	H38	1.091127
C18	H37	1.090438
C18	H36	1.088741
C19	C21	1.519535
C19	H39	1.095281
C19	H40	1.087442
C20	C22	1.521455
C20	H42	1.095273
C20	H41	1.086419
C21	H44	1.100150
C21	H43	1.090932
C22	H46	1.100890
C22	H45	1.091169
C23	C25	1.414003
C25	C26	1.368776
C26	C27	1.401909
C26	H47	1.076785

Total SCF energy

	Value	Units
Total Energy	-1661.47570525	Eh
Nuclear Repulsion	2700.50569638	Eh
Electronic Energy	-4361.98140162	Eh
One Electron Energy	-7640.65297351	Eh
Two Electron Energy	3278.67157188	Eh
Potential Energy	-3317.32350286	Eh
Kinetic Energy	1655.84779762	Eh
Virial Ratio	2.00339881
Dispersion correction	-0.025188286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.17986	-32.51015	1.66972
y	-1.17708	1.90661	0.72953
z	-7.69316	7.03831	-0.65485
μ [Debye]			4.92152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47570525	Eh
Nuclear Repulsion	2700.50569638	Eh
Dispersion correction	-0.025188286	Eh

Report data

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