benomyl_CONF65_water

Title:	benomyl_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251804
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF65_water
O	-0.508144	-2.505493	0.320058
O	2.391459	2.938694	0.262713
O	0.344645	3.669738	-0.269272
N	-0.849880	-0.262401	0.194678
N	1.200162	-1.131237	0.892876
N	-1.550970	1.763648	-0.257946
N	0.778125	1.446454	0.222991
C	2.930356	-2.511441	-0.228050
C	2.187912	-2.178960	1.058319
C	-2.232268	-0.347312	-0.040351
C	3.975071	-3.599206	-0.018424
C	-2.659189	0.947708	-0.321409
C	-0.456632	1.055605	0.057238
C	-0.029339	-1.394746	0.463273
C	-3.143646	-1.392069	-0.010877
C	-3.978261	1.258012	-0.588860
C	4.789033	-3.874896	-1.272879
C	-4.473468	-1.086712	-0.277366
C	-4.888136	0.211374	-0.563590
C	1.090649	2.754127	0.043868
C	2.894095	4.263305	0.114670
H	3.414082	-1.605586	-0.605938
H	2.215316	-2.827705	-0.993303
H	2.893300	-1.835293	1.814800
H	1.704014	-3.066932	1.464046
H	4.647155	-3.306556	0.793898
H	3.482708	-4.518931	0.310387
H	1.514299	-0.164955	0.840886
H	-2.855250	-2.405838	0.208845
H	-4.282693	2.272949	-0.803881
H	4.151276	-4.191345	-2.100158
H	5.329002	-2.983431	-1.596845
H	5.525005	-4.662126	-1.105779
H	-5.202087	-1.885588	-0.259953
H	-5.931770	0.408735	-0.766346
H	2.431307	4.952865	0.820752
H	3.958111	4.202708	0.325871
H	2.755019	4.637724	-0.899575
H	-1.517895	2.761158	-0.416163

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.218000
O2	C21	1.424484
O2	C20	1.331940
O3	C20	1.221852
N4	C14	1.423951
N4	C10	1.404794
N4	C13	1.382271
N5	C9	1.449395
N5	C14	1.328785
N5	H28	1.017392
N6	C12	1.377656
N6	C13	1.340985
N6	H39	1.010521
N7	C20	1.356379
N7	C13	1.305704
C8	C11	1.522697
C8	C9	1.522009
C8	H22	1.094241
C8	H23	1.094037
C9	H24	1.089928
C9	H25	1.089617
C10	C12	1.392240
C10	C15	1.386721
C11	C17	1.520591
C11	H26	1.094170
C11	H27	1.093815
C12	C16	1.381220
C15	C18	1.390211
C15	H29	1.076651
C16	C19	1.387070
C16	H30	1.081208
C17	H31	1.091451
C17	H32	1.091435
C17	H33	1.090554
C18	C19	1.392444
C18	H34	1.081384
C19	H35	1.081311
C21	H38	1.090057
C21	H36	1.090054
C21	H37	1.086466

Solvation input


CPCM Dielectric	-0.03095803Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19934282	Eh
Nuclear Repulsion	1672.54139378	Eh
Electronic Energy	-2661.74073659	Eh
One Electron Energy	-4667.94724699	Eh
Two Electron Energy	2006.20651040	Eh
Potential Energy	-1974.22969676	Eh
Kinetic Energy	985.03035395	Eh
Virial Ratio	2.00423235
Dispersion correction	-0.015380131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.40253	-22.34211	0.06041
y	-13.61572	14.67146	1.05574
z	-2.64233	2.71448	0.07215
μ [Debye]			2.69412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19934282	Eh
Final Single Point Energy	-989.21472295
CPCM Dielectric	-0.03095803	Eh
Nuclear Repulsion	1672.54139378	Eh
Dispersion correction	-0.015380131	Eh

Report data

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