benomyl_CONF82_water

Title:	benomyl_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251792
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_CONF82_water
O	-0.560309	-2.523948	0.296263
O	2.395317	2.909102	0.134761
O	0.320460	3.670722	-0.212570
N	-0.863276	-0.277968	0.147116
N	1.237833	-1.175214	0.610136
N	-1.576309	1.768346	-0.189171
N	0.773871	1.424949	0.141379
C	3.202622	-2.213310	-0.450553
C	2.240994	-2.213852	0.730554
C	-2.258310	-0.347400	-0.015446
C	4.361097	-3.189872	-0.277124
C	-2.690344	0.959599	-0.226528
C	-0.471096	1.044502	0.034795
C	-0.040460	-1.422862	0.351452
C	-3.178243	-1.385617	0.010258
C	-4.016585	1.290335	-0.423705
C	3.940426	-4.651995	-0.235890
C	-4.515641	-1.060344	-0.186618
C	-4.933383	0.250360	-0.401812
C	1.081384	2.739198	0.003745
C	2.896461	4.236776	0.013790
H	3.604768	-1.203819	-0.575571
H	2.651746	-2.446496	-1.366624
H	2.795620	-2.046707	1.656657
H	1.740106	-3.174028	0.832328
H	5.062264	-3.043287	-1.101942
H	4.912019	-2.940080	0.634766
H	1.545372	-0.206115	0.555382
H	-2.893851	-2.410488	0.174623
H	-4.318966	2.315467	-0.585853
H	3.377018	-4.926152	-1.129805
H	4.810996	-5.306781	-0.183575
H	3.316389	-4.878878	0.629493
H	-5.248507	-1.855320	-0.171224
H	-5.982941	0.462158	-0.552399
H	2.689529	4.658966	-0.969572
H	2.488911	4.894084	0.781936
H	3.971957	4.160771	0.147054
H	-1.547890	2.771341	-0.310135

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	1.218884
O2	C21	1.424253
O2	C20	1.331335
O3	C20	1.222102
N4	C14	1.424627
N4	C10	1.406189
N4	C13	1.383961
N5	C9	1.449000
N5	C14	1.327509
N5	H28	1.018200
N6	C12	1.377150
N6	C13	1.340002
N6	H39	1.010663
N7	C20	1.356745
N7	C13	1.306156
C8	C11	1.525062
C8	C9	1.523070
C8	H23	1.094087
C8	H22	1.093811
C9	H24	1.092343
C9	H25	1.087743
C10	C12	1.392643
C10	C15	1.387383
C11	C17	1.521995
C11	H27	1.094283
C11	H26	1.092450
C12	C16	1.381007
C15	C18	1.390394
C15	H29	1.076223
C16	C19	1.386559
C16	H30	1.081028
C17	H31	1.091639
C17	H33	1.090773
C17	H32	1.090584
C18	C19	1.392394
C18	H34	1.081349
C19	H35	1.081252
C21	H37	1.090045
C21	H36	1.089984
C21	H38	1.086383

Solvation input


CPCM Dielectric	-0.03072608Eh
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	-989.19749845	Eh
Nuclear Repulsion	1675.13949429	Eh
Electronic Energy	-2664.33699274	Eh
One Electron Energy	-4673.13644425	Eh
Two Electron Energy	2008.79945151	Eh
Potential Energy	-1974.22029072	Eh
Kinetic Energy	985.02279228	Eh
Virial Ratio	2.00423818
Dispersion correction	-0.015527586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64039	-21.47951	0.16088
y	-14.30352	15.40724	1.10372
z	-1.37388	1.31182	-0.06207
μ [Debye]			2.83946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19749845	Eh
Final Single Point Energy	-989.21302603
CPCM Dielectric	-0.03072608	Eh
Nuclear Repulsion	1675.13949429	Eh
Dispersion correction	-0.015527586	Eh

Report data

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