benomyl_CONF7_octanol

Title:	benomyl_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251863
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_CONF7_octanol
O	-0.906577	-2.750320	-0.548078
O	2.564930	2.279949	0.263476
O	0.567312	3.261159	0.494003
N	-0.998335	-0.494422	-0.286351
N	1.040421	-1.585103	-0.569150
N	-1.528205	1.589775	0.136147
N	0.794597	1.014214	-0.018050
C	3.076710	-2.641485	0.316029
C	1.940543	-2.713522	-0.694130
C	-2.400166	-0.423392	-0.255148
C	4.004960	-1.445237	0.134943
C	-2.717887	0.906535	0.013366
C	-0.484741	0.765733	-0.044907
C	-0.277825	-1.711907	-0.477216
C	-3.407705	-1.357697	-0.443390
C	-4.020265	1.356882	0.111985
C	5.139922	-1.433531	1.147514
C	-4.720173	-0.910133	-0.346552
C	-5.026353	0.419815	-0.072388
C	1.235143	2.266804	0.263952
C	3.203212	3.516528	0.557805
H	3.659113	-3.562509	0.220708
H	2.659065	-2.642571	1.327590
H	1.375156	-3.632319	-0.551744
H	2.346235	-2.743832	-1.709863
H	4.417165	-1.459006	-0.878833
H	3.449374	-0.506568	0.225030
H	1.422465	-0.645309	-0.470751
H	-3.200752	-2.392525	-0.656748
H	-4.241366	2.394587	0.322131
H	4.758943	-1.375344	2.169121
H	5.749651	-2.336315	1.074886
H	5.799456	-0.578008	0.995283
H	-5.522374	-1.621636	-0.489729
H	-6.060637	0.728841	-0.003387
H	2.949525	3.877781	1.555283
H	4.271314	3.317870	0.516394
H	2.957999	4.286062	-0.175237
H	-1.409890	2.574642	0.330005

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	1.215998
O2	C21	1.422379
O2	C20	1.329852
O3	C20	1.219698
N4	C14	1.427527
N4	C10	1.403976
N4	C13	1.382051
N5	C9	1.448851
N5	C14	1.327518
N5	H28	1.019241
N6	C12	1.377402
N6	C13	1.341880
N6	H39	1.010714
N7	C20	1.357419
N7	C13	1.303522
C8	C11	1.524942
C8	C9	1.522001
C8	H23	1.094388
C8	H22	1.093876
C9	H25	1.094175
C9	H24	1.088175
C10	C12	1.393468
C10	C15	1.386901
C11	C17	1.521044
C11	H27	1.094482
C11	H26	1.094461
C12	C16	1.381567
C15	C18	1.390059
C15	H29	1.076671
C16	C19	1.387192
C16	H30	1.081609
C17	H31	1.091884
C17	H32	1.091816
C17	H33	1.090907
C18	C19	1.392004
C18	H34	1.081787
C19	H35	1.081666
C21	H36	1.090790
C21	H38	1.090717
C21	H37	1.087208

Solvation input


CPCM Dielectric	-0.02426074Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20701239	Eh
Nuclear Repulsion	1701.47848623	Eh
Electronic Energy	-2690.68549863	Eh
One Electron Energy	-4725.71882022	Eh
Two Electron Energy	2035.03332159	Eh
Potential Energy	-1974.23989444	Eh
Kinetic Energy	985.03288205	Eh
Virial Ratio	2.00423755
Dispersion correction	-0.016436466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95716	-23.70224	0.25492
y	-6.15810	7.18876	1.03066
z	3.59947	-3.48933	0.11014
μ [Debye]			2.71315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20701239	Eh
Final Single Point Energy	-989.22344886
CPCM Dielectric	-0.02426074	Eh
Nuclear Repulsion	1701.47848623	Eh
Dispersion correction	-0.016436466	Eh

Report data

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