benomyl_CONF62_gas

Title:	benomyl_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251940
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_CONF62_gas
O	-0.527101	-2.581645	-0.905735
O	2.508214	2.741786	0.019469
O	0.441932	3.445611	0.501899
N	-0.792915	-0.373617	-0.420977
N	1.298827	-1.241337	-0.993312
N	-1.455828	1.614500	0.226600
N	0.879505	1.276289	-0.182899
C	2.713718	-3.021788	0.006971
C	2.242403	-2.306533	-1.254743
C	-2.184049	-0.436745	-0.249049
C	3.416841	-2.106726	1.001077
C	-2.589124	0.832922	0.159734
C	-0.366384	0.903745	-0.120506
C	0.006000	-1.502933	-0.791660
C	-3.114688	-1.450045	-0.413808
C	-3.909748	1.141756	0.420602
C	3.869266	-2.842627	2.253820
C	-4.444284	-1.142339	-0.153713
C	-4.839806	0.126249	0.256970
C	1.197259	2.558747	0.144284
C	3.002537	4.033620	0.325316
H	3.391950	-3.826692	-0.293518
H	1.857367	-3.507524	0.482619
H	1.793696	-3.020640	-1.945269
H	3.093729	-1.856673	-1.769329
H	4.281876	-1.640492	0.518417
H	2.750933	-1.286740	1.283672
H	1.626995	-0.296569	-0.801132
H	-2.825150	-2.438318	-0.727394
H	-4.204741	2.132708	0.737822
H	3.022097	-3.290189	2.775726
H	4.566875	-3.646530	2.013221
H	4.368859	-2.171659	2.952663
H	-5.189119	-1.916866	-0.274675
H	-5.884649	0.325911	0.451076
H	2.801769	4.312878	1.360445
H	4.077150	3.985126	0.169189
H	2.578516	4.797745	-0.327483
H	-1.361772	2.586633	0.488990

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	1.208648
O2	C21	1.416592
O2	C20	1.329543
O3	C20	1.218579
N4	C14	1.432140
N4	C10	1.403139
N4	C13	1.379806
N5	C9	1.446833
N5	C14	1.334353
N5	H28	1.018437
N6	C12	1.378294
N6	C13	1.346307
N6	H39	1.011305
N7	C20	1.361145
N7	C13	1.301891
C8	C9	1.525008
C8	C11	1.523144
C8	H22	1.094606
C8	H23	1.093397
C9	H25	1.091755
C9	H24	1.090006
C10	C12	1.394003
C10	C15	1.385645
C11	C17	1.521711
C11	H26	1.094815
C11	H27	1.093467
C12	C16	1.381115
C15	C18	1.389301
C15	H29	1.076500
C16	C19	1.386736
C16	H30	1.081497
C17	H32	1.091241
C17	H31	1.091051
C17	H33	1.090033
C18	C19	1.390832
C18	H34	1.081343
C19	H35	1.081314
C21	H38	1.090792
C21	H36	1.090773
C21	H37	1.086978

Total SCF energy

	Value	Units
Total Energy	-989.18682620	Eh
Nuclear Repulsion	1700.75136275	Eh
Electronic Energy	-2689.93818895	Eh
One Electron Energy	-4723.90701532	Eh
Two Electron Energy	2033.96882637	Eh
Potential Energy	-1974.25900867	Eh
Kinetic Energy	985.07218247	Eh
Virial Ratio	2.00417700
Dispersion correction	-0.016164446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57882	-19.46722	0.11160
y	-10.15540	10.80253	0.64713
z	6.59379	-6.42071	0.17308
μ [Debye]			1.72617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1868262	Eh
Final Single Point Energy	-989.20299065
Nuclear Repulsion	1700.75136275	Eh
Dispersion correction	-0.016164446	Eh

Report data

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