cyclopyrimorate_CONF64_gas

Title:	cyclopyrimorate_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293487
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF64_gas
Cl	-4.746989	0.431793	1.532413
O	0.243081	-1.038676	-0.709442
O	3.830168	4.242475	-0.625634
O	-0.036225	1.463367	-0.229029
O	-0.902109	3.498014	0.260271
N	1.200455	3.270672	-0.575438
N	-1.853246	-1.565173	0.037986
N	-3.015078	-1.218344	0.560845
C	1.396890	-2.244979	1.509990
C	1.500761	-2.926091	2.837640
C	0.305329	-2.082786	2.533255
C	1.150119	-3.011074	0.259307
C	0.534887	-2.388085	-0.820850
C	1.527025	-4.339483	0.103428
C	0.269380	-3.028283	-2.022573
C	1.278067	-5.011265	-1.082398
C	0.655911	-4.359559	-2.133761
C	-0.417963	-2.312704	-3.145861
C	1.454771	4.699630	-0.628659
C	2.269155	2.463690	-1.143226
C	2.813208	4.993363	-0.014537
C	3.590835	2.865108	-0.507400
C	-0.933086	-0.674525	-0.188195
C	0.005268	2.821943	-0.147408
C	-1.103901	0.703906	0.082311
C	-2.304647	1.073898	0.624543
C	-3.220531	0.034851	0.841318
H	2.037572	-1.377789	1.380747
H	1.353825	-3.997208	2.886455
H	2.234830	-2.554597	3.540168
H	0.203443	-1.124531	3.026250
H	-0.631737	-2.590324	2.346847
H	2.026315	-4.848719	0.917189
H	1.578061	-6.045128	-1.190397
H	0.462331	-4.888960	-3.058382
H	-1.447888	-2.064507	-2.883057
H	-0.449782	-2.935225	-4.038461
H	0.086967	-1.382534	-3.407714
H	1.436334	5.032706	-1.672319
H	0.672229	5.233049	-0.094009
H	2.088900	1.404661	-0.982334
H	2.311730	2.633678	-2.224719
H	3.062332	6.046889	-0.148487
H	2.772748	4.791212	1.065950
H	4.411707	2.347908	-1.006037
H	3.590044	2.557007	0.548629
H	-2.550254	2.090668	0.878681

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	1.721990
O2	C13	1.385087
O2	C23	1.337039
O3	C21	1.404094
O3	C22	1.402997
O4	C24	1.361658
O4	C25	1.346717
O5	C24	1.202750
N6	C20	1.454552
N6	C19	1.452388
N6	C24	1.346492
N7	N8	1.320426
N7	C23	1.300425
N8	C27	1.300528
C9	C11	1.504953
C9	C10	1.495780
C9	C12	1.487281
C9	H28	1.085908
C10	C11	1.494279
C10	H29	1.082250
C10	H30	1.081855
C11	H31	1.082441
C11	H32	1.081867
C12	C13	1.390455
C12	C14	1.389614
C13	C15	1.387258
C14	C16	1.385444
C14	H33	1.082044
C15	C18	1.498756
C15	C17	1.390707
C16	C17	1.384617
C16	H34	1.081912
C17	H35	1.082895
C18	H36	1.091519
C18	H38	1.090292
C18	H37	1.088705
C19	C21	1.519466
C19	H39	1.095676
C19	H40	1.087547
C20	C22	1.520608
C20	H42	1.095598
C20	H41	1.086241
C21	H44	1.099979
C21	H43	1.090836
C22	H46	1.100056
C22	H45	1.090855
C23	C25	1.415070
C25	C26	1.368467
C26	C27	1.401946
C26	H47	1.076443

Total SCF energy

	Value	Units
Total Energy	-1661.47672291	Eh
Nuclear Repulsion	2679.10177828	Eh
Electronic Energy	-4340.57850119	Eh
One Electron Energy	-7597.93590291	Eh
Two Electron Energy	3257.35740172	Eh
Potential Energy	-3317.32157536	Eh
Kinetic Energy	1655.84485244	Eh
Virial Ratio	2.00340121
Dispersion correction	-0.024290645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74550	-29.03022	1.71528
y	-1.94696	2.70596	0.75900
z	-5.62679	5.17857	-0.44822
μ [Debye]			4.90190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47672291	Eh
Nuclear Repulsion	2679.10177828	Eh
Dispersion correction	-0.024290645	Eh

Report data

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