benomyl_CONF7_water

Title:	benomyl_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397154
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF7_water
O	-0.905507	-2.760776	-0.526366
O	2.572035	2.265554	0.285513
O	0.573529	3.251682	0.495129
N	-0.995122	-0.502423	-0.286567
N	1.038139	-1.591348	-0.612401
N	-1.521073	1.583334	0.137896
N	0.801060	1.002011	-0.011644
C	3.067506	-2.628461	0.320276
C	1.941030	-2.723563	-0.697790
C	-2.397705	-0.428832	-0.254337
C	3.998103	-1.437910	0.116496
C	-2.711715	0.901068	0.013911
C	-0.480455	0.757638	-0.042362
C	-0.276215	-1.718452	-0.480312
C	-3.409217	-1.358850	-0.442526
C	-4.011306	1.358071	0.111813
C	5.125991	-1.403981	1.136370
C	-4.719964	-0.905691	-0.346094
C	-5.021460	0.425749	-0.072714
C	1.241271	2.253326	0.272928
C	3.209042	3.504916	0.577343
H	3.649720	-3.551279	0.249469
H	2.644523	-2.605964	1.328829
H	1.375259	-3.638991	-0.541222
H	2.358357	-2.777822	-1.706610
H	4.416041	-1.476693	-0.893744
H	3.443060	-0.497306	0.181051
H	1.421878	-0.654744	-0.496403
H	-3.210185	-2.394934	-0.656119
H	-4.224929	2.397022	0.321456
H	4.736849	-1.326251	2.153145
H	5.735912	-2.307561	1.085403
H	5.784988	-0.551060	0.971049
H	-5.524508	-1.613991	-0.489101
H	-6.054130	0.738874	-0.004496
H	2.941721	3.874287	1.567606
H	4.276452	3.304273	0.551624
H	2.973372	4.266204	-0.166550
H	-1.402394	2.567349	0.334012

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	1.218429
O2	C20	1.330880
O2	C21	1.423714
O3	C20	1.221461
N4	C14	1.425865
N4	C10	1.404882
N4	C13	1.382849
N5	C14	1.327075
N5	C9	1.450660
N5	H28	1.018793
N6	H39	1.010362
N6	C13	1.340579
N6	C12	1.377856
N7	C20	1.356671
N7	C13	1.304968
C8	C11	1.524778
C8	H22	1.093426
C8	H23	1.093892
C8	C9	1.521332
C9	H25	1.093080
C9	H24	1.087483
C10	C15	1.386905
C10	C12	1.392549
C11	C17	1.520995
C11	H26	1.093966
C11	H27	1.094064
C12	C16	1.381077
C15	C18	1.390219
C15	H29	1.076432
C16	C19	1.386970
C16	H30	1.081205
C17	H31	1.091469
C17	H33	1.090451
C17	H32	1.091356
C18	C19	1.392253
C18	H34	1.081402
C19	H35	1.081253
C21	H37	1.086408
C21	H36	1.090191
C21	H38	1.090173

Solvation input


CPCM Dielectric	-0.02969630Eh
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	-989.19726596	Eh
Nuclear Repulsion	1702.37524896	Eh
Electronic Energy	-2691.57251492	Eh
One Electron Energy	-4727.56963290	Eh
Two Electron Energy	2035.99711798	Eh
Potential Energy	-1974.22853463	Eh
Kinetic Energy	985.03126866	Eh
Virial Ratio	2.00422930
Dispersion correction	-0.016486475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.89162	-23.63674	0.25488
y	-6.04014	7.13322	1.09308
z	3.57665	-3.46456	0.11209
μ [Debye]			2.86711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19726596	Eh
Final Single Point Energy	-989.21375244
CPCM Dielectric	-0.0296963	Eh
Nuclear Repulsion	1702.37524896	Eh
Dispersion correction	-0.016486475	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License