benomyl_CONF78_water

Title:	benomyl_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251795
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF78_water
O	-0.547108	-2.734709	0.417446
O	2.526187	2.605935	0.407026
O	0.503019	3.430812	-0.078882
N	-0.814108	-0.480408	0.291922
N	1.257113	-1.424878	0.811531
N	-1.467044	1.577110	-0.093851
N	0.851130	1.186899	0.382872
C	2.774509	-3.079457	-0.320352
C	2.196205	-2.518214	0.974035
C	-2.197751	-0.524654	0.049777
C	3.836660	-2.222651	-1.004076
C	-2.592631	0.788648	-0.192631
C	-0.391135	0.833079	0.199781
C	-0.016201	-1.641351	0.506451
C	-3.134211	-1.547631	0.033519
C	-3.900415	1.138306	-0.466458
C	3.346490	-0.912839	-1.606315
C	-4.452797	-1.202887	-0.240906
C	-4.834118	0.112873	-0.489579
C	1.215613	2.481326	0.210457
C	3.089601	3.904652	0.251449
H	1.963225	-3.302984	-1.019533
H	3.227019	-4.041842	-0.067173
H	3.001546	-2.149028	1.609906
H	1.705787	-3.315617	1.531464
H	4.643549	-2.018451	-0.293829
H	4.285175	-2.823497	-1.799261
H	1.592800	-0.465930	0.763312
H	-2.873397	-2.574489	0.223719
H	-4.178424	2.166467	-0.652479
H	2.473320	-1.068705	-2.242929
H	3.074453	-0.174547	-0.852322
H	4.124290	-0.459973	-2.222868
H	-5.199302	-1.985044	-0.260156
H	-5.869777	0.340979	-0.700828
H	2.950872	4.286777	-0.759965
H	2.674451	4.615496	0.966133
H	4.153015	3.791468	0.443235
H	-1.411235	2.578390	-0.218038

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	1.218694
O2	C21	1.424186
O2	C20	1.331079
O3	C20	1.221896
N4	C14	1.424945
N4	C10	1.405368
N4	C13	1.382984
N5	C9	1.450409
N5	C14	1.327126
N5	H28	1.017149
N6	C12	1.377816
N6	C13	1.340665
N6	H39	1.010494
N7	C20	1.355771
N7	C13	1.304582
C8	C11	1.526355
C8	C9	1.524751
C8	H22	1.094075
C8	H23	1.093183
C9	H24	1.090506
C9	H25	1.089536
C10	C12	1.392643
C10	C15	1.386976
C11	C17	1.522684
C11	H26	1.094175
C11	H27	1.092932
C12	C16	1.381138
C15	C18	1.390261
C15	H29	1.076400
C16	C19	1.387029
C16	H30	1.081207
C17	H31	1.091786
C17	H33	1.090962
C17	H32	1.089764
C18	C19	1.392289
C18	H34	1.081393
C19	H35	1.081318
C21	H37	1.090148
C21	H36	1.090057
C21	H38	1.086481

Solvation input


CPCM Dielectric	-0.03034104Eh
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	-989.19506572	Eh
Nuclear Repulsion	1719.96514087	Eh
Electronic Energy	-2709.16020659	Eh
One Electron Energy	-4762.84398804	Eh
Two Electron Energy	2053.68378145	Eh
Potential Energy	-1974.22353723	Eh
Kinetic Energy	985.02847151	Eh
Virial Ratio	2.00422992
Dispersion correction	-0.017501513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.29031	-19.13657	0.15374
y	-6.45810	7.49726	1.03916
z	-5.22916	5.13306	-0.09611
μ [Debye]			2.68124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19506572	Eh
CPCM Dielectric	-0.03034104	Eh
Nuclear Repulsion	1719.96514087	Eh
Dispersion correction	-0.017501513	Eh

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