benomyl_CONF40_water

Title:	benomyl_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251820
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_CONF40_water
O	-0.724173	-2.694075	-0.731427
O	2.570617	2.441579	0.124507
O	0.551839	3.299570	0.568617
N	-0.904832	-0.452202	-0.400423
N	1.136230	-1.419811	-0.971042
N	-1.488714	1.573126	0.203282
N	0.840373	1.114522	-0.146610
C	3.367903	-2.214606	-0.365283
C	2.088292	-2.503468	-1.133869
C	-2.303444	-0.447600	-0.269315
C	3.179722	-2.161868	1.145281
C	-2.654844	0.845244	0.110669
C	-0.428663	0.811914	-0.104750
C	-0.149031	-1.620239	-0.708808
C	-3.283910	-1.409636	-0.459825
C	-3.963822	1.232358	0.321724
C	4.469846	-1.830398	1.878504
C	-4.603624	-1.026577	-0.250138
C	-4.942773	0.267666	0.135481
C	1.244629	2.359214	0.209771
C	3.168994	3.684453	0.477649
H	3.802074	-1.273948	-0.720988
H	4.090490	-2.994628	-0.618516
H	1.640619	-3.433384	-0.784452
H	2.314036	-2.637507	-2.194083
H	2.420476	-1.418714	1.402289
H	2.793163	-3.124433	1.492786
H	1.493366	-0.477143	-0.820135
H	-3.055194	-2.418077	-0.759107
H	-4.208990	2.243455	0.615653
H	4.856628	-0.856038	1.574316
H	4.318527	-1.800426	2.957992
H	5.246228	-2.569948	1.674974
H	-5.385054	-1.760290	-0.392936
H	-5.981095	0.526584	0.290351
H	2.966913	3.950432	1.515348
H	4.239038	3.545606	0.350570
H	2.836775	4.493774	-0.172732
H	-1.395877	2.545436	0.462995

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	1.218369
O2	C21	1.423903
O2	C20	1.331277
O3	C20	1.221883
N4	C14	1.425008
N4	C10	1.404751
N4	C13	1.382805
N5	C9	1.451636
N5	C14	1.326964
N5	H28	1.019285
N6	C12	1.377769
N6	C13	1.340908
N6	H39	1.010671
N7	C20	1.356351
N7	C13	1.305288
C8	C11	1.523154
C8	C9	1.520385
C8	H22	1.095385
C8	H23	1.093020
C9	H25	1.092236
C9	H24	1.089609
C10	C12	1.392593
C10	C15	1.386766
C11	C17	1.520496
C11	H27	1.093947
C11	H26	1.093062
C12	C16	1.381240
C15	C18	1.390089
C15	H29	1.076492
C16	C19	1.386961
C16	H30	1.081119
C17	H31	1.091562
C17	H33	1.091388
C17	H32	1.090454
C18	C19	1.392404
C18	H34	1.081369
C19	H35	1.081266
C21	H36	1.090138
C21	H38	1.090122
C21	H37	1.086472

Solvation input


CPCM Dielectric	-0.03027856Eh
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	-989.19709641	Eh
Nuclear Repulsion	1705.26816990	Eh
Electronic Energy	-2694.46526631	Eh
One Electron Energy	-4733.35344777	Eh
Two Electron Energy	2038.88818145	Eh
Potential Energy	-1974.22812191	Eh
Kinetic Energy	985.03102550	Eh
Virial Ratio	2.00422938
Dispersion correction	-0.016405461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.72505	-21.53542	0.18962
y	-7.20835	8.29028	1.08194
z	5.57645	-5.43300	0.14345
μ [Debye]			2.81569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19709641	Eh
Final Single Point Energy	-989.21350187
CPCM Dielectric	-0.03027856	Eh
Nuclear Repulsion	1705.2681699	Eh
Dispersion correction	-0.016405461	Eh

Report data

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