cyclopyrimorate_CONF84_gas

Title:	cyclopyrimorate_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375405
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_CONF84_gas
Cl	-5.205996	0.138688	1.250134
O	0.135492	-0.441950	-0.566583
O	3.756344	2.539101	-1.388420
O	-0.790916	2.064428	-0.344028
O	0.284493	1.990669	1.630266
N	1.258927	2.965993	-0.185207
N	-1.856934	-1.337061	0.134511
N	-3.098694	-1.186715	0.552999
C	1.523602	-1.345276	1.655444
C	1.760262	-1.952688	3.001918
C	0.423324	-1.367097	2.678741
C	1.420060	-2.176938	0.428534
C	0.681272	-1.714802	-0.654064
C	2.039644	-3.413671	0.295837
C	0.522644	-2.424185	-1.835485
C	1.901474	-4.153998	-0.867153
C	1.151160	-3.661797	-1.921751
C	-0.302118	-1.881503	-2.963409
C	2.484969	3.304507	0.517939
C	1.398320	3.035634	-1.631114
C	3.619472	2.431443	0.005640
C	2.578722	2.175185	-2.061859
C	-1.115611	-0.296618	-0.123608
C	0.288807	2.305728	0.471069
C	-1.580870	1.025117	0.014467
C	-2.859371	1.188991	0.451571
C	-3.579152	0.014245	0.704128
H	1.975347	-0.370664	1.499408
H	1.827962	-3.029689	3.085415
H	2.407170	-1.420469	3.686586
H	0.137998	-0.425284	3.127124
H	-0.395386	-2.055117	2.512391
H	2.637530	-3.796026	1.112554
H	2.388227	-5.116174	-0.954987
H	1.045811	-4.244151	-2.828589
H	-1.357791	-1.826488	-2.691796
H	-0.225325	-2.522203	-3.840323
H	0.014208	-0.879932	-3.257438
H	2.710760	4.358827	0.332576
H	2.345914	3.173322	1.588314
H	0.489979	2.706539	-2.127222
H	1.570984	4.078182	-1.914214
H	4.566949	2.742298	0.448525
H	3.434772	1.388160	0.303631
H	2.765762	2.302324	-3.129494
H	2.333766	1.117695	-1.884486
H	-3.294581	2.168556	0.588734

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	1.720532
O2	C23	1.335143
O2	C13	1.387689
O3	C22	1.404546
O3	C21	1.404894
O4	C24	1.374195
O4	C25	1.353777
O5	C24	1.201257
N6	C19	1.453336
N6	C20	1.454279
N6	C24	1.344537
N7	N8	1.318978
N7	C23	1.303344
N8	C27	1.302300
C9	C10	1.495978
C9	H28	1.085490
C9	C12	1.485830
C9	C11	1.502739
C10	H29	1.082352
C10	H30	1.081904
C10	C11	1.494913
C11	H32	1.082280
C11	H31	1.081420
C12	C14	1.389605
C12	C13	1.389747
C13	C15	1.387135
C14	H33	1.081984
C14	C16	1.385540
C15	C17	1.390740
C15	C18	1.498983
C16	C17	1.384706
C16	H34	1.081862
C17	H35	1.082862
C18	H37	1.088748
C18	H36	1.091442
C18	H38	1.090715
C19	H39	1.094044
C19	H40	1.087312
C19	C21	1.520457
C20	C22	1.522913
C20	H42	1.094013
C20	H41	1.086053
C21	H44	1.100614
C21	H43	1.091096
C22	H45	1.091326
C22	H46	1.099886
C23	C25	1.408018
C25	C26	1.361058
C26	H47	1.080634
C26	C27	1.400678

Total SCF energy

	Value	Units
Total Energy	-1661.47636815	Eh
Nuclear Repulsion	2786.47094744	Eh
Electronic Energy	-4447.94731559	Eh
One Electron Energy	-7812.88582739	Eh
Two Electron Energy	3364.93851180	Eh
Potential Energy	-3317.32812720	Eh
Kinetic Energy	1655.85175905	Eh
Virial Ratio	2.00339681
Dispersion correction	-0.028130351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.98150	-31.99703	0.98446
y	-1.68079	2.87082	1.19003
z	-6.39992	5.48654	-0.91338
μ [Debye]			4.56081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47636815	Eh
Final Single Point Energy	-1661.5044985
Nuclear Repulsion	2786.47094744	Eh
Dispersion correction	-0.028130351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License