benomyl_CONF16_water

Title:	benomyl_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251847
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_CONF16_water
O	-0.776503	-2.758870	0.229715
O	2.559047	2.405756	0.408104
O	0.579836	3.348203	-0.046491
N	-0.944784	-0.492676	0.236181
N	1.042080	-1.548094	0.845464
N	-1.479931	1.600536	-0.132577
N	0.811825	1.076789	0.347661
C	2.892195	-2.738757	-0.291746
C	1.973259	-2.657181	0.919498
C	-2.326020	-0.458335	-0.014737
C	3.825646	-1.542113	-0.433763
C	-2.647342	0.876800	-0.243928
C	-0.447942	0.794955	0.158546
C	-0.210074	-1.699050	0.426663
C	-3.315238	-1.429522	-0.039814
C	-3.934070	1.298876	-0.515562
C	4.743554	-1.658944	-1.640707
C	-4.613078	-1.011673	-0.311418
C	-4.921629	0.325149	-0.548708
C	1.242839	2.355824	0.212382
C	3.181968	3.682081	0.303755
H	2.288818	-2.855689	-1.197437
H	3.488094	-3.650952	-0.196289
H	2.566707	-2.534219	1.826906
H	1.413938	-3.582683	1.036328
H	3.248238	-0.616379	-0.515145
H	4.426049	-1.446618	0.476039
H	1.409560	-0.598199	0.853243
H	-3.107784	-2.470365	0.141548
H	-4.155886	2.342504	-0.691458
H	5.409086	-0.798617	-1.719680
H	5.366847	-2.553008	-1.581004
H	4.171895	-1.718241	-2.568673
H	-5.401187	-1.751663	-0.338340
H	-5.943269	0.610311	-0.758999
H	2.799070	4.381960	1.046739
H	4.239097	3.513764	0.489881
H	3.062071	4.111069	-0.691307
H	-1.372423	2.598861	-0.242290

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	1.217723
O2	C21	1.424052
O2	C20	1.331617
O3	C20	1.221231
N4	C14	1.425279
N4	C10	1.404262
N4	C13	1.382343
N5	C9	1.450051
N5	C14	1.328936
N5	H28	1.018530
N6	C12	1.378057
N6	C13	1.341162
N6	H39	1.010073
N7	C20	1.356467
N7	C13	1.304687
C8	C11	1.524289
C8	C9	1.522567
C8	H22	1.094538
C8	H23	1.093758
C9	H24	1.091187
C9	H25	1.087678
C10	C12	1.392251
C10	C15	1.386501
C11	C17	1.520828
C11	H27	1.094232
C11	H26	1.094078
C12	C16	1.381160
C15	C18	1.390236
C15	H29	1.076700
C16	C19	1.387269
C16	H30	1.081342
C17	H33	1.091527
C17	H32	1.091517
C17	H31	1.090565
C18	C19	1.392337
C18	H34	1.081400
C19	H35	1.081336
C21	H38	1.090208
C21	H36	1.090168
C21	H37	1.086506

Solvation input


CPCM Dielectric	-0.03022371Eh
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	-989.19782511	Eh
Nuclear Repulsion	1704.02723060	Eh
Electronic Energy	-2693.22505571	Eh
One Electron Energy	-4730.88549053	Eh
Two Electron Energy	2037.66043482	Eh
Potential Energy	-1974.23043948	Eh
Kinetic Energy	985.03261437	Eh
Virial Ratio	2.00422850
Dispersion correction	-0.016470223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51051	-22.34445	0.16605
y	-6.73357	7.82467	1.09110
z	-4.25192	4.30110	0.04918
μ [Debye]			2.80807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19782511	Eh
Final Single Point Energy	-989.21429533
CPCM Dielectric	-0.03022371	Eh
Nuclear Repulsion	1704.0272306	Eh
Dispersion correction	-0.016470223	Eh

Report data

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