cyclopyrimorate_CONF49_gas

Title:	cyclopyrimorate_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293502
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF49_gas
Cl	-4.796844	0.578348	1.401064
O	0.501953	-1.183307	0.450607
O	3.649869	4.472428	0.108774
O	0.124757	1.352944	0.184499
O	-0.926942	3.183306	-0.633321
N	1.342488	3.043001	-0.577033
N	-1.684182	-1.594811	0.972787
N	-2.917377	-1.180094	1.191514
C	-0.391851	-2.373145	-1.970417
C	0.030823	-2.414657	-3.406414
C	0.194448	-1.154296	-2.616971
C	0.362292	-3.129682	-0.935105
C	0.729164	-2.534452	0.266382
C	0.690792	-4.468245	-1.116006
C	1.393842	-3.213136	1.279191
C	1.361892	-5.173861	-0.131503
C	1.709930	-4.547857	1.054557
C	1.739348	-2.526649	2.566166
C	1.560903	4.376094	-1.108657
C	2.574466	2.336868	-0.265047
C	2.450405	5.154611	-0.152243
C	3.421009	3.201062	0.656646
C	-0.747253	-0.752541	0.645632
C	0.089938	2.597043	-0.371673
C	-0.971159	0.634751	0.497833
C	-2.245124	1.076468	0.731339
C	-3.176717	0.090565	1.082860
H	-1.464150	-2.345570	-1.798439
H	0.926370	-2.969165	-3.657012
H	-0.740782	-2.455571	-4.163634
H	-0.461676	-0.319869	-2.829492
H	1.199391	-0.867867	-2.335478
H	0.411012	-4.954782	-2.041852
H	1.613945	-6.214363	-0.287057
H	2.228936	-5.103234	1.825909
H	2.278777	-3.200026	3.230238
H	0.842556	-2.196067	3.092459
H	2.365072	-1.647808	2.406015
H	2.042651	4.296624	-2.088960
H	0.607650	4.881338	-1.245179
H	2.371697	1.375447	0.197649
H	3.115985	2.147030	-1.197826
H	2.715444	6.119504	-0.587028
H	1.897472	5.345578	0.779518
H	4.395113	2.735622	0.813740
H	2.922955	3.278416	1.634774
H	-2.537329	2.109639	0.647220

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	1.721626
O2	C13	1.382446
O2	C23	1.335706
O3	C21	1.404357
O3	C22	1.403179
O4	C24	1.363203
O4	C25	1.347224
O5	C24	1.202584
N6	C20	1.453867
N6	C19	1.451711
N6	C24	1.345337
N7	N8	1.319319
N7	C23	1.301647
N8	C27	1.301398
C9	C11	1.499124
C9	C10	1.497486
C9	C12	1.487599
C9	H28	1.086353
C10	C11	1.496163
C10	H29	1.082720
C10	H30	1.081864
C11	H31	1.082558
C11	H32	1.082215
C12	C13	1.390131
C12	C14	1.390104
C13	C15	1.388593
C14	C16	1.384744
C14	H33	1.082675
C15	C18	1.498981
C15	C17	1.389911
C16	C17	1.385550
C16	H34	1.081837
C17	H35	1.082956
C18	H37	1.091103
C18	H38	1.090661
C18	H36	1.088766
C19	C21	1.520536
C19	H39	1.095167
C19	H40	1.087475
C20	C22	1.520850
C20	H42	1.095152
C20	H41	1.086063
C21	H44	1.100174
C21	H43	1.091010
C22	H46	1.100353
C22	H45	1.090959
C23	C25	1.412996
C25	C26	1.368439
C26	C27	1.401227
C26	H47	1.076988

Total SCF energy

	Value	Units
Total Energy	-1661.47552297	Eh
Nuclear Repulsion	2687.00982565	Eh
Electronic Energy	-4348.48534862	Eh
One Electron Energy	-7613.73126773	Eh
Two Electron Energy	3265.24591912	Eh
Potential Energy	-3317.32636538	Eh
Kinetic Energy	1655.85084241	Eh
Virial Ratio	2.00339685
Dispersion correction	-0.024675304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.80571	-30.03386	1.77185
y	-0.44217	1.22779	0.78562
z	-10.19163	9.84749	-0.34415
μ [Debye]			5.00359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47552297	Eh
Nuclear Repulsion	2687.00982565	Eh
Dispersion correction	-0.024675304	Eh

Report data

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