benomyl_CONF76_water

Title:	benomyl_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251796
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_CONF76_water
O	-0.525406	-2.664713	-0.759681
O	2.536369	2.623013	0.068183
O	0.487809	3.383202	0.552203
N	-0.799580	-0.440316	-0.379211
N	1.295466	-1.327092	-0.905885
N	-1.473637	1.557964	0.220142
N	0.867835	1.214624	-0.169831
C	2.761120	-3.104457	0.098701
C	2.239842	-2.400529	-1.150195
C	-2.194982	-0.503806	-0.226250
C	3.819275	-2.348236	0.897456
C	-2.603427	0.772488	0.152681
C	-0.382218	0.848122	-0.100996
C	0.008833	-1.571593	-0.690486
C	-3.130693	-1.513689	-0.393998
C	-3.925686	1.095920	0.386548
C	3.347732	-1.076207	1.588943
C	-4.463687	-1.195092	-0.160673
C	-4.859268	0.082922	0.224830
C	1.217985	2.476895	0.179970
C	3.082222	3.892718	0.411172
H	3.198875	-4.049553	-0.233255
H	1.920695	-3.373119	0.745611
H	1.771718	-3.128494	-1.811929
H	3.071664	-1.969089	-1.708066
H	4.214000	-3.029738	1.655385
H	4.662418	-2.113928	0.240352
H	1.629003	-0.382667	-0.728661
H	-2.858162	-2.511155	-0.693191
H	-4.214528	2.095650	0.680122
H	4.115989	-0.701713	2.266947
H	3.126920	-0.270149	0.889528
H	2.447833	-1.253466	2.181256
H	-5.210353	-1.967331	-0.285533
H	-5.906117	0.291171	0.397995
H	4.154391	3.806779	0.257608
H	2.695717	4.686779	-0.227986
H	2.893114	4.145705	1.454546
H	-1.424950	2.535452	0.472182

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	1.218651
O2	C21	1.423990
O2	C20	1.331159
O3	C20	1.221927
N4	C14	1.424855
N4	C10	1.405196
N4	C13	1.382631
N5	C9	1.450448
N5	C14	1.327254
N5	H28	1.017150
N6	C12	1.377661
N6	C13	1.340970
N6	H39	1.010632
N7	C20	1.355837
N7	C13	1.304490
C8	C11	1.526293
C8	C9	1.525446
C8	H23	1.094069
C8	H22	1.093175
C9	H25	1.090545
C9	H24	1.089479
C10	C12	1.392603
C10	C15	1.386924
C11	C17	1.522683
C11	H27	1.094338
C11	H26	1.093028
C12	C16	1.381185
C15	C18	1.390258
C15	H29	1.076442
C16	C19	1.387045
C16	H30	1.081238
C17	H33	1.091821
C17	H31	1.090942
C17	H32	1.089802
C18	C19	1.392270
C18	H34	1.081413
C19	H35	1.081317
C21	H37	1.090157
C21	H38	1.090135
C21	H36	1.086515

Solvation input


CPCM Dielectric	-0.03026162Eh
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	-989.19525575	Eh
Nuclear Repulsion	1719.55864276	Eh
Electronic Energy	-2708.75389851	Eh
One Electron Energy	-4762.02750698	Eh
Two Electron Energy	2053.27360847	Eh
Potential Energy	-1974.22321911	Eh
Kinetic Energy	985.02796336	Eh
Virial Ratio	2.00423063
Dispersion correction	-0.017495738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19657	-19.04653	0.15004
y	-7.02287	8.04564	1.02277
z	5.15993	-4.95595	0.20398
μ [Debye]			2.67817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19525575	Eh
Final Single Point Energy	-989.21275149
CPCM Dielectric	-0.03026162	Eh
Nuclear Repulsion	1719.55864276	Eh
Dispersion correction	-0.017495738	Eh

Report data

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