pyribencarb_CONF52_gas

Title:	pyribencarb_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229263
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF52_gas
Cl	-5.254405	0.744190	0.371922
O	1.716383	-3.071964	0.527485
O	0.848641	3.059613	-0.132689
O	-0.858799	2.776084	-1.574255
N	-1.069912	2.264353	0.632486
N	0.616132	-2.271234	0.565159
N	3.586156	-0.103343	0.953768
C	-2.580630	0.310694	0.357862
C	-1.623974	-1.907998	0.088135
C	-1.487575	-0.531641	0.272815
C	-2.425584	1.801958	0.555604
C	-3.848183	-0.260985	0.256100
C	-2.902942	-2.439691	-0.029584
C	-0.428300	-2.775145	0.042303
C	-4.015394	-1.618521	0.057932
C	-0.526389	-4.136166	-0.576777
C	3.227826	-1.181703	0.275175
C	2.800419	-2.369987	1.097444
C	4.007819	0.972183	0.294874
C	3.263785	-1.244398	-1.113840
C	4.094909	0.992100	-1.092330
C	3.710428	-0.133232	-1.803632
C	-0.400463	2.701203	-0.463487
C	4.350388	2.174270	1.121055
C	1.642431	3.562855	-1.193846
H	-0.492162	-0.116359	0.346027
H	-2.921852	2.329064	-0.260042
H	-2.946295	2.099883	1.468729
H	-3.051703	-3.501479	-0.174424
H	-5.010155	-2.033970	-0.023680
H	-0.571783	2.189461	1.502479
H	-1.122731	-4.100895	-1.487786
H	0.450002	-4.545206	-0.819722
H	-1.012778	-4.835909	0.106373
H	2.568818	-2.035904	2.111793
H	3.610814	-3.100985	1.155922
H	2.952358	-2.138849	-1.635574
H	4.454998	1.874903	-1.604315
H	3.761949	-0.142537	-2.884701
H	4.932520	2.903545	0.558844
H	3.437204	2.664657	1.464181
H	4.915006	1.886989	2.006630
H	1.197756	4.448762	-1.648019
H	2.598827	3.828746	-0.750579
H	1.802842	2.813747	-1.968962

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	C12	1.732412
O2	C18	1.411651
O2	N6	1.361301
O3	C25	1.417536
O3	C23	1.340950
O4	C23	1.203945
N5	C11	1.434422
N5	C23	1.356524
N5	H31	1.005301
N6	C14	1.272062
N7	C19	1.329924
N7	C17	1.323537
C8	C11	1.512286
C8	C12	1.394225
C8	C10	1.382581
C9	C14	1.477728
C9	C10	1.395374
C9	C13	1.390077
C10	H26	1.081049
C11	H28	1.092564
C11	H27	1.090597
C12	C15	1.382076
C13	C15	1.385471
C13	H29	1.081898
C14	C16	1.498419
C15	H30	1.081114
C16	H34	1.092203
C16	H32	1.089406
C16	H33	1.086129
C17	C18	1.506925
C17	C20	1.390894
C18	H36	1.092940
C18	H35	1.092774
C19	C24	1.498313
C19	C21	1.390078
C20	C22	1.382025
C20	H37	1.081312
C21	C22	1.385694
C21	H38	1.082189
C22	H39	1.082336
C24	H41	1.091842
C24	H40	1.089404
C24	H42	1.088837
C25	H43	1.090339
C25	H45	1.089816
C25	H44	1.087142

Total SCF energy

	Value	Units
Total Energy	-1548.17103943	Eh
Nuclear Repulsion	2333.91244696	Eh
Electronic Energy	-3882.08348639	Eh
One Electron Energy	-6756.18818873	Eh
Two Electron Energy	2874.10470234	Eh
Potential Energy	-3091.11449315	Eh
Kinetic Energy	1542.94345371	Eh
Virial Ratio	2.00338806
Dispersion correction	-0.022849373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.06896	-25.27907	0.78989
y	-0.33057	-0.14491	-0.47548
z	-2.86655	2.90143	0.03489
μ [Debye]			2.34511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.17103943	Eh
Nuclear Repulsion	2333.91244696	Eh
Dispersion correction	-0.022849373	Eh

Report data

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