cyclopyrimorate_CONF50_gas

Title:	cyclopyrimorate_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375419
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_CONF50_gas
Cl	-4.717428	0.415955	1.662318
O	0.233541	-1.002756	-0.702127
O	3.888405	3.992443	-0.751767
O	-0.151153	1.530675	-0.377354
O	-0.503741	3.238597	1.064698
N	1.190850	3.295118	-0.453535
N	-1.819264	-1.558237	0.143690
N	-2.968693	-1.221120	0.697255
C	1.498452	-2.081701	1.524284
C	1.655186	-2.700191	2.877078
C	0.436756	-1.889958	2.573336
C	1.228161	-2.906970	0.316627
C	0.561413	-2.346933	-0.767251
C	1.633803	-4.231167	0.204088
C	0.275018	-3.043786	-1.932152
C	1.364416	-4.959045	-0.943679
C	0.693461	-4.368094	-2.000920
C	-0.466820	-2.393539	-3.060600
C	1.653168	4.617790	-0.073742
C	1.999120	2.668215	-1.488214
C	3.127945	4.553139	0.288218
C	3.459514	2.693821	-1.063759
C	-0.933512	-0.651692	-0.152962
C	0.128037	2.750380	0.166091
C	-1.140057	0.728505	0.062638
C	-2.329634	1.089362	0.632005
C	-3.204737	0.036979	0.932187
H	2.120457	-1.211501	1.336964
H	1.527362	-3.770081	2.978292
H	2.404554	-2.285769	3.538258
H	0.333157	-0.911455	3.024374
H	-0.496199	-2.421381	2.440838
H	2.171693	-4.692581	1.021671
H	1.687306	-5.988909	-1.017752
H	0.485172	-4.941059	-2.895978
H	-0.497694	-3.047709	-3.930397
H	-0.004210	-1.455221	-3.367334
H	-1.498354	-2.174107	-2.779174
H	1.505030	5.302565	-0.915825
H	1.067738	4.986047	0.765558
H	1.684577	1.643779	-1.664574
H	1.873579	3.223981	-2.423460
H	3.514411	5.557491	0.466571
H	3.247315	3.975401	1.216553
H	4.088831	2.330109	-1.877402
H	3.594987	2.018422	-0.205854
H	-2.596102	2.110767	0.847920

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	1.721902
O2	C23	1.336728
O2	C13	1.385118
O3	C21	1.405079
O3	C22	1.402749
O4	C24	1.364170
O4	C25	1.347220
O5	C24	1.202079
N6	C19	1.451703
N6	C20	1.454946
N6	C24	1.345454
N7	N8	1.319572
N7	C23	1.301685
N8	C27	1.301431
C9	C10	1.495710
C9	H28	1.085922
C9	C12	1.487468
C9	C11	1.504817
C10	H30	1.081877
C10	H29	1.082242
C10	C11	1.494426
C11	H32	1.081837
C11	H31	1.082421
C12	C14	1.389499
C12	C13	1.390319
C13	C15	1.387307
C14	H33	1.081975
C14	C16	1.385549
C15	C17	1.390545
C15	C18	1.498846
C16	H34	1.081834
C16	C17	1.384616
C17	H35	1.082960
C18	H37	1.090199
C18	H38	1.091519
C18	H36	1.088778
C19	H40	1.087550
C19	C21	1.519922
C19	H39	1.095429
C20	C22	1.521042
C20	H42	1.095135
C20	H41	1.086052
C21	H43	1.090820
C21	H44	1.099926
C22	H46	1.100235
C22	H45	1.091028
C23	C25	1.412122
C25	C26	1.367293
C26	H47	1.077447
C26	C27	1.401222

Total SCF energy

	Value	Units
Total Energy	-1661.47662340	Eh
Nuclear Repulsion	2689.85693587	Eh
Electronic Energy	-4351.33355927	Eh
One Electron Energy	-7619.49883138	Eh
Two Electron Energy	3268.16527211	Eh
Potential Energy	-3317.32604505	Eh
Kinetic Energy	1655.84942165	Eh
Virial Ratio	2.00339838
Dispersion correction	-0.024501861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.77376	-29.26905	1.50472
y	-1.85862	2.72282	0.86421
z	-6.62309	5.82845	-0.79464
μ [Debye]			4.85110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.4766234	Eh
Final Single Point Energy	-1661.50112526
Nuclear Repulsion	2689.85693587	Eh
Dispersion correction	-0.024501861	Eh

Report data

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