cyclopyrimorate_CONF42_gas

Title:	cyclopyrimorate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293509
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF42_gas
Cl	-5.062817	0.383813	1.313225
O	-0.014136	-0.845672	-0.960261
O	3.947950	2.981518	-0.568892
O	-0.585209	1.729094	-0.711698
O	-0.341180	2.606371	1.352178
N	1.157631	3.063710	-0.301285
N	-2.034626	-1.485784	-0.088910
N	-3.204254	-1.187023	0.438401
C	0.728865	-1.841429	1.601707
C	1.429152	-0.527559	1.783886
C	1.851538	-1.718409	2.584756
C	0.895239	-2.632225	0.353368
C	0.464604	-2.140315	-0.874217
C	1.454223	-3.904490	0.374702
C	0.571566	-2.856063	-2.059655
C	1.579032	-4.646129	-0.788037
C	1.142373	-4.122071	-1.993816
C	0.083159	-2.279086	-3.354725
C	2.002599	3.902489	0.530961
C	1.760250	2.739460	-1.583834
C	3.367221	3.249943	0.681793
C	3.141117	2.142383	-1.352749
C	-1.200313	-0.541343	-0.429742
C	0.065130	2.485835	0.227253
C	-1.496308	0.825786	-0.279573
C	-2.701374	1.144081	0.272851
C	-3.523562	0.064439	0.613620
H	-0.265559	-1.906237	2.033579
H	2.093577	-0.200118	0.993687
H	0.895279	0.273847	2.277386
H	1.610565	-1.744416	3.638978
H	2.798761	-2.180234	2.336394
H	1.790570	-4.311508	1.319784
H	2.016964	-5.634798	-0.755628
H	1.237714	-4.704703	-2.901698
H	0.240094	-2.980899	-4.172193
H	0.599911	-1.353177	-3.610135
H	-0.983770	-2.054311	-3.315819
H	2.106310	4.881055	0.051464
H	1.535236	4.050899	1.501242
H	1.142415	2.042023	-2.141802
H	1.844441	3.657872	-2.173388
H	4.046671	3.914706	1.217521
H	3.262209	2.327788	1.272957
H	3.651287	2.001420	-2.306874
H	3.028226	1.152877	-0.884028
H	-3.008784	2.165561	0.440533

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	1.720684
O2	C13	1.383003
O2	C23	1.334572
O3	C21	1.404817
O3	C22	1.403410
O4	C24	1.370119
O4	C25	1.353809
O5	C24	1.202112
N6	C20	1.453692
N6	C19	1.452637
N6	C24	1.344191
N7	N8	1.317325
N7	C23	1.305455
N8	C27	1.303387
C9	C10	1.499948
C9	C11	1.497302
C9	C12	1.487074
C9	H28	1.086091
C10	C11	1.495970
C10	H29	1.083094
C10	H30	1.082042
C11	H32	1.082681
C11	H31	1.081725
C12	C13	1.390822
C12	C14	1.389812
C13	C15	1.388884
C14	C16	1.384763
C14	H33	1.082577
C15	C18	1.499550
C15	C17	1.390299
C16	C17	1.385356
C16	H34	1.081805
C17	H35	1.082959
C18	H38	1.091043
C18	H37	1.090676
C18	H36	1.088772
C19	C21	1.520118
C19	H39	1.094653
C19	H40	1.087152
C20	C22	1.522069
C20	H42	1.094597
C20	H41	1.086033
C21	H44	1.100396
C21	H43	1.091131
C22	H46	1.100712
C22	H45	1.091100
C23	C25	1.406842
C25	C26	1.363330
C26	C27	1.399194
C26	H47	1.079833

Total SCF energy

	Value	Units
Total Energy	-1661.47499527	Eh
Nuclear Repulsion	2751.49197076	Eh
Electronic Energy	-4412.96696603	Eh
One Electron Energy	-7742.76611558	Eh
Two Electron Energy	3329.79914956	Eh
Potential Energy	-3317.32733808	Eh
Kinetic Energy	1655.85234281	Eh
Virial Ratio	2.00339562
Dispersion correction	-0.027138597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.48689	-34.14540	1.34149
y	-0.71475	1.67859	0.96385
z	-5.89095	5.06769	-0.82326
μ [Debye]			4.69123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47499527	Eh
Nuclear Repulsion	2751.49197076	Eh
Dispersion correction	-0.027138597	Eh

Report data

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