cyclopyrimorate_CONF10_gas

Title:	cyclopyrimorate_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375434
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_CONF10_gas
Cl	-5.319112	0.220228	0.742610
O	0.289720	-0.464374	0.272400
O	3.924393	2.506695	-0.842577
O	-0.684063	1.954440	-0.354782
O	0.100658	2.246525	1.733204
N	1.275649	3.010292	-0.066094
N	-1.800599	-1.284997	0.744656
N	-3.104405	-1.111130	0.846465
C	-0.177170	-2.290582	-1.855381
C	0.306308	-2.506213	-3.255768
C	0.128583	-1.115082	-2.733702
C	0.689036	-2.619869	-0.692383
C	0.847836	-1.726704	0.360655
C	1.343285	-3.842551	-0.600917
C	1.625846	-1.995410	1.479433
C	2.125827	-4.147563	0.500217
C	2.266072	-3.228677	1.527574
C	1.768376	-0.988471	2.580918
C	2.384315	3.504739	0.732286
C	1.615775	2.868021	-1.472757
C	3.598446	2.613773	0.520470
C	2.858156	1.996485	-1.599471
C	-1.028312	-0.299005	0.384430
C	0.254529	2.387859	0.551158
C	-1.520315	0.986354	0.086404
C	-2.863244	1.176378	0.196925
C	-3.613058	0.059094	0.586546
H	-1.231371	-2.489558	-1.686643
H	1.319122	-2.862292	-3.395833
H	-0.398544	-2.879709	-3.986448
H	-0.697236	-0.520826	-3.103229
H	1.024884	-0.545561	-2.522068
H	1.230711	-4.557855	-1.405751
H	2.630045	-5.102912	0.558102
H	2.879166	-3.469893	2.387026
H	2.367034	-1.394034	3.394853
H	0.802963	-0.693327	2.992374
H	2.253954	-0.074833	2.234921
H	2.609084	4.527529	0.415635
H	2.101621	3.531949	1.781960
H	0.791045	2.438936	-2.034677
H	1.813462	3.862717	-1.882851
H	4.468809	3.030705	1.029430
H	3.397357	1.622523	0.953916
H	3.188448	1.959146	-2.638903
H	2.609250	0.971233	-1.285401
H	-3.324255	2.131142	-0.012056

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	1.720738
O2	C23	1.333081
O2	C13	1.383025
O3	C22	1.403590
O3	C21	1.405562
O4	C25	1.353201
O4	C24	1.374603
O5	C24	1.200368
N6	C19	1.452938
N6	C20	1.454176
N6	C24	1.345774
N7	N8	1.319282
N7	C23	1.303215
N8	C27	1.302194
C9	H28	1.086004
C9	C11	1.498911
C9	C10	1.497108
C9	C12	1.487046
C10	C11	1.496457
C10	H30	1.081762
C10	H29	1.082683
C11	H31	1.082436
C11	H32	1.082820
C12	C13	1.389910
C12	C14	1.389733
C13	C15	1.388944
C14	H33	1.082631
C14	C16	1.384883
C15	C17	1.390379
C15	C18	1.499170
C16	H34	1.081794
C16	C17	1.385454
C17	H35	1.082925
C18	H38	1.090979
C18	H36	1.088744
C18	H37	1.090151
C19	H39	1.094024
C19	H40	1.087415
C19	C21	1.520789
C20	C22	1.522873
C20	H42	1.093927
C20	H41	1.086300
C21	H44	1.100404
C21	H43	1.091057
C22	H45	1.091286
C22	H46	1.100789
C23	C25	1.408202
C25	C26	1.360802
C26	H47	1.080638
C26	C27	1.400839

Total SCF energy

	Value	Units
Total Energy	-1661.47512387	Eh
Nuclear Repulsion	2781.45667253	Eh
Electronic Energy	-4442.93179640	Eh
One Electron Energy	-7802.66641872	Eh
Two Electron Energy	3359.73462232	Eh
Potential Energy	-3317.33232130	Eh
Kinetic Energy	1655.85719742	Eh
Virial Ratio	2.00339276
Dispersion correction	-0.028096855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.15468	-33.99192	1.16276
y	-0.93734	1.95227	1.01493
z	-9.56692	8.49727	-1.06966
μ [Debye]			4.77307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47512387	Eh
Final Single Point Energy	-1661.50322073
Nuclear Repulsion	2781.45667253	Eh
Dispersion correction	-0.028096855	Eh

Report data

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