cyclopyrimorate_CONF63_gas

Title:	cyclopyrimorate_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375413
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_CONF63_gas
Cl	-4.968465	0.296137	1.488075
O	0.008727	-0.811425	-1.001016
O	3.996975	3.051628	-0.601759
O	-0.563286	1.752358	-0.619184
O	-0.224438	2.472555	1.490793
N	1.224943	3.020052	-0.177354
N	-1.976145	-1.495426	-0.081206
N	-3.127944	-1.225687	0.496842
C	1.608646	-1.287383	1.198671
C	1.940771	-1.615622	2.619416
C	0.608555	-1.021883	2.291720
C	1.360220	-2.351936	0.189594
C	0.521818	-2.094101	-0.889911
C	1.944675	-3.610455	0.261450
C	0.236266	-3.024876	-1.877800
C	1.683119	-4.566451	-0.707038
C	0.839861	-4.273118	-1.765693
C	-0.699248	-2.701564	-3.002109
C	2.092087	3.815421	0.674344
C	1.762428	2.804075	-1.510978
C	3.481461	3.199461	0.696109
C	3.172764	2.241965	-1.399112
C	-1.160530	-0.532853	-0.417802
C	0.138454	2.426766	0.345545
C	-1.459410	0.824084	-0.205240
C	-2.646638	1.113283	0.399664
C	-3.450552	0.016188	0.727528
H	2.098581	-0.402235	0.801036
H	1.964322	-2.654875	2.920674
H	2.673916	-0.998664	3.121893
H	0.408603	0.006028	2.563901
H	-0.252506	-1.675757	2.346564
H	2.614725	-3.838869	1.079884
H	2.144923	-5.542567	-0.640126
H	0.637433	-5.024416	-2.518898
H	-0.436946	-1.766779	-3.498011
H	-1.723316	-2.605445	-2.637550
H	-0.689115	-3.489964	-3.752973
H	2.142046	4.833550	0.275238
H	1.676486	3.867000	1.677809
H	1.137052	2.119997	-2.076960
H	1.781813	3.760161	-2.043651
H	4.170114	3.840866	1.247902
H	3.437896	2.229135	1.213993
H	3.631229	2.186369	-2.387626
H	3.118915	1.218843	-0.996438
H	-2.950823	2.126023	0.619007

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	1.720716
O2	C23	1.336003
O2	C13	1.385953
O3	C22	1.403798
O3	C21	1.404304
O4	C24	1.370389
O4	C25	1.355020
O5	C24	1.202240
N6	C20	1.453991
N6	C19	1.452563
N6	C24	1.343827
N7	N8	1.316639
N7	C23	1.305784
N8	C27	1.303666
C9	H28	1.087031
C9	C10	1.495515
C9	C12	1.487691
C9	C11	1.505134
C10	H29	1.082293
C10	H30	1.081953
C10	C11	1.494895
C11	H31	1.081972
C11	H32	1.082583
C12	C14	1.389468
C12	C13	1.390945
C13	C15	1.387014
C14	C16	1.385752
C14	H33	1.082116
C15	C17	1.391044
C15	C18	1.497928
C16	H34	1.081916
C16	C17	1.384875
C17	H35	1.082933
C18	H38	1.088795
C18	H37	1.091264
C18	H36	1.090204
C19	H39	1.094700
C19	H40	1.087348
C19	C21	1.519948
C20	H41	1.085999
C20	H42	1.094631
C20	C22	1.522343
C21	H44	1.100743
C21	H43	1.090926
C22	H45	1.091073
C22	H46	1.100829
C23	C25	1.405628
C25	C26	1.363472
C26	H47	1.079945
C26	C27	1.399068

Total SCF energy

	Value	Units
Total Energy	-1661.47559336	Eh
Nuclear Repulsion	2755.77480817	Eh
Electronic Energy	-4417.25040153	Eh
One Electron Energy	-7751.36363604	Eh
Two Electron Energy	3334.11323451	Eh
Potential Energy	-3317.32197012	Eh
Kinetic Energy	1655.84637676	Eh
Virial Ratio	2.00339960
Dispersion correction	-0.027267365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.90534	-31.64335	1.26199
y	-1.48414	2.50962	1.02548
z	-5.11785	4.30853	-0.80932
μ [Debye]			4.61687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47559336	Eh
Final Single Point Energy	-1661.50286072
Nuclear Repulsion	2755.77480817	Eh
Dispersion correction	-0.027267365	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License