cyclopyrimorate_CONF48_gas

Title:	cyclopyrimorate_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375420
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_CONF48_gas
Cl	-4.669023	0.426717	1.748033
O	0.187229	-1.035803	-0.774763
O	3.888427	4.125030	-0.447093
O	-0.050756	1.461477	-0.244253
O	-0.846433	3.485445	0.386765
N	1.224767	3.253097	-0.523619
N	-1.866211	-1.561987	0.080735
N	-2.996777	-1.217778	0.669425
C	1.528551	-2.112389	1.398331
C	1.714080	-2.727894	2.748681
C	0.499215	-1.901427	2.475125
C	1.209944	-2.941097	0.204670
C	0.498769	-2.383275	-0.851877
C	1.609038	-4.266192	0.081421
C	0.155063	-3.086648	-1.997329
C	1.289408	-4.998197	-1.050673
C	0.569548	-4.411771	-2.077906
C	-0.645462	-2.446479	-3.090127
C	1.532126	4.671543	-0.479403
C	2.277275	2.447023	-1.122053
C	2.883446	4.874127	0.186103
C	3.595460	2.753016	-0.428043
C	-0.956795	-0.671738	-0.186336
C	0.031520	2.811115	-0.083744
C	-1.106627	0.703895	0.109231
C	-2.276491	1.072024	0.716818
C	-3.183469	0.033486	0.971152
H	2.157339	-1.252099	1.188871
H	1.574551	-3.795645	2.856800
H	2.486344	-2.321515	3.388103
H	0.422618	-0.920797	2.926799
H	-0.444696	-2.419803	2.371270
H	2.180920	-4.724487	0.877449
H	1.608437	-6.028427	-1.135257
H	0.317894	-4.989466	-2.958652
H	-0.203250	-1.509109	-3.427928
H	-1.660653	-2.229083	-2.753767
H	-0.720894	-3.107612	-3.951923
H	1.555303	5.067909	-1.500143
H	0.755127	5.200641	0.066962
H	2.053138	1.387027	-1.043472
H	2.353395	2.692874	-2.186754
H	3.175177	5.923479	0.126756
H	2.806510	4.605231	1.249782
H	4.410604	2.238851	-0.939274
H	3.554004	2.375447	0.604570
H	-2.503960	2.086860	0.994660

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	1.721931
O2	C23	1.337004
O2	C13	1.385166
O3	C22	1.403073
O3	C21	1.404304
O4	C24	1.361637
O4	C25	1.346754
O5	C24	1.202872
N6	C19	1.452038
N6	C20	1.454528
N6	C24	1.346357
N7	N8	1.320309
N7	C23	1.300349
N8	C27	1.300598
C9	C10	1.495564
C9	H28	1.085977
C9	C12	1.487647
C9	C11	1.504501
C10	H30	1.081848
C10	H29	1.082243
C10	C11	1.494583
C11	H32	1.081881
C11	H31	1.082364
C12	C14	1.389368
C12	C13	1.390405
C13	C15	1.387418
C14	H33	1.082009
C14	C16	1.385508
C15	C17	1.390770
C15	C18	1.498287
C16	H34	1.081808
C16	C17	1.384667
C17	H35	1.082947
C18	H36	1.090103
C18	H37	1.091335
C18	H38	1.088797
C19	H40	1.087284
C19	H39	1.095241
C19	C21	1.519870
C20	H42	1.095365
C20	C22	1.520820
C20	H41	1.086280
C21	H43	1.090765
C21	H44	1.099835
C22	H45	1.090955
C22	H46	1.100257
C23	C25	1.414983
C25	C26	1.368672
C26	H47	1.076490
C26	C27	1.402090

Total SCF energy

	Value	Units
Total Energy	-1661.47655330	Eh
Nuclear Repulsion	2685.85911441	Eh
Electronic Energy	-4347.33566771	Eh
One Electron Energy	-7611.42236659	Eh
Two Electron Energy	3264.08669888	Eh
Potential Energy	-3317.32286247	Eh
Kinetic Energy	1655.84630917	Eh
Virial Ratio	2.00340022
Dispersion correction	-0.024531240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.78436	-29.08125	1.70311
y	-1.95187	2.70456	0.75269
z	-6.07277	5.57672	-0.49605
μ [Debye]			4.89795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.4765533	Eh
Final Single Point Energy	-1661.50108454
Nuclear Repulsion	2685.85911441	Eh
Dispersion correction	-0.024531240	Eh

Report data

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