pyribencarb_CONF223_water

Title:	pyribencarb_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/228926
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF223_water
Cl	-4.334392	1.084979	-1.359553
O	2.528446	-2.330059	0.814843
O	-3.569497	4.224669	2.273324
O	-2.294170	2.545022	3.069974
N	-4.106144	2.139019	1.761952
N	1.381576	-1.854825	0.245268
N	4.979023	-2.097831	-1.104652
C	-2.751041	0.354744	0.716683
C	-0.484655	-0.477005	0.395302
C	-1.547491	-0.122784	1.222306
C	-3.874650	0.716143	1.653427
C	-2.862712	0.485251	-0.663725
C	-0.637235	-0.333854	-0.983044
C	0.764545	-1.010291	0.975578
C	-1.820991	0.146578	-1.512814
C	1.205835	-0.567243	2.334329
C	3.756733	-2.608996	-1.260704
C	3.145907	-3.269398	-0.057673
C	5.561567	-1.484302	-2.129446
C	3.060068	-2.527961	-2.455886
C	4.926068	-1.354494	-3.364634
C	3.660771	-1.883088	-3.528210
C	-3.243240	2.936738	2.414079
C	6.940639	-0.937263	-1.931196
C	-2.757525	5.173078	2.959738
H	-1.458164	-0.238553	2.295525
H	-4.807319	0.260328	1.324208
H	-3.666568	0.304932	2.640518
H	0.175478	-0.582226	-1.651971
H	-1.926960	0.261832	-2.582889
H	-4.791803	2.560690	1.155318
H	0.741840	0.375929	2.612409
H	0.936145	-1.307151	3.091259
H	2.286079	-0.437051	2.380632
H	3.919605	-3.745648	0.544103
H	2.425444	-4.034204	-0.357549
H	2.073755	-2.962013	-2.547047
H	5.427160	-0.849809	-4.180557
H	3.147403	-1.799236	-4.477114
H	7.654968	-1.434234	-2.589782
H	6.979572	0.126941	-2.167514
H	7.274816	-1.072439	-0.904814
H	-2.790020	5.025947	4.039331
H	-1.722427	5.140760	2.619836
H	-3.175901	6.147708	2.724070

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	1.734846
O2	C18	1.422990
O2	N6	1.365860
O3	C25	1.424760
O3	C23	1.336047
O4	C23	1.218349
N5	C11	1.445664
N5	C23	1.343960
N5	H31	1.007938
N6	C14	1.275664
N7	C17	1.334030
N7	C19	1.328901
C8	C11	1.506850
C8	C12	1.391053
C8	C10	1.390043
C9	C14	1.477029
C9	C13	1.394134
C9	C10	1.392490
C10	H26	1.083135
C11	H28	1.089377
C11	H27	1.089047
C12	C15	1.385942
C13	C15	1.383022
C13	H29	1.081506
C14	C16	1.495738
C15	H30	1.081468
C16	H33	1.092309
C16	H34	1.089046
C16	H32	1.087287
C17	C18	1.502173
C17	C20	1.385774
C18	H36	1.092667
C18	H35	1.089751
C19	C24	1.496795
C19	C21	1.395134
C20	C22	1.388014
C20	H37	1.081446
C21	C22	1.380994
C21	H38	1.082373
C22	H39	1.082126
C24	H40	1.091321
C24	H41	1.090822
C24	H42	1.087845
C25	H43	1.090057
C25	H44	1.089957
C25	H45	1.086500

Solvation input


CPCM Dielectric	-0.03983760Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1548.19075054	Eh
Nuclear Repulsion	2204.46585007	Eh
Electronic Energy	-3752.65660061	Eh
One Electron Energy	-6498.80571786	Eh
Two Electron Energy	2746.14911726	Eh
Potential Energy	-3091.07133725	Eh
Kinetic Energy	1542.88058671	Eh
Virial Ratio	2.00344172
Dispersion correction	-0.019907544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32475	-24.11496	-0.79021
y	0.01173	0.48414	0.49587
z	5.43489	-6.70654	-1.27165
μ [Debye]			4.00881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.19075054	Eh
CPCM Dielectric	-0.0398376	Eh
Nuclear Repulsion	2204.46585007	Eh
Dispersion correction	-0.019907544	Eh

Report data

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