benomyl_CONF22_gas

Title:	benomyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251974
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_CONF22_gas
O	-0.671285	-2.633037	0.726534
O	2.481639	2.692940	0.273398
O	0.442563	3.464539	-0.221755
N	-0.866878	-0.403025	0.322882
N	1.196700	-1.347254	0.864223
N	-1.481858	1.642331	-0.178093
N	0.831923	1.237838	0.284254
C	3.358395	-2.343449	0.259203
C	2.132012	-2.408684	1.160601
C	-2.252279	-0.429480	0.100277
C	3.043679	-2.512071	-1.221363
C	-2.626561	0.875727	-0.215906
C	-0.414897	0.888300	0.145561
C	-0.102130	-1.569281	0.657058
C	-3.201623	-1.438144	0.144201
C	-3.932521	1.226091	-0.497226
C	4.295411	-2.508554	-2.086678
C	-4.516533	-1.089019	-0.137331
C	-4.880978	0.215473	-0.453098
C	1.174398	2.539454	0.084241
C	3.000386	3.999877	0.102687
H	4.051672	-3.126422	0.580943
H	3.883986	-1.395515	0.418139
H	2.439201	-2.343891	2.208644
H	1.622807	-3.363693	1.038476
H	2.493864	-3.446156	-1.369765
H	2.373875	-1.712429	-1.546725
H	1.534310	-0.389650	0.765703
H	-2.936943	-2.453344	0.384875
H	-4.202294	2.244740	-0.740786
H	4.850180	-1.575281	-1.976302
H	4.968779	-3.323917	-1.816954
H	4.050054	-2.621101	-3.142663
H	-5.274697	-1.859537	-0.109008
H	-5.915349	0.447095	-0.666901
H	2.847805	4.369925	-0.912020
H	2.554989	4.710203	0.800456
H	4.066730	3.924708	0.300039
H	-1.364110	2.631668	-0.352701

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	1.208446
O2	C21	1.416448
O2	C20	1.329743
O3	C20	1.218605
N4	C14	1.434108
N4	C10	1.403420
N4	C13	1.379583
N5	C9	1.445435
N5	C14	1.333856
N5	H28	1.020143
N6	C12	1.378208
N6	C13	1.346002
N6	H39	1.011504
N7	C20	1.360698
N7	C13	1.302295
C8	C9	1.523414
C8	C11	1.523009
C8	H23	1.095484
C8	H22	1.094165
C9	H24	1.094055
C9	H25	1.089149
C10	C12	1.394139
C10	C15	1.385852
C11	C17	1.521715
C11	H26	1.093999
C11	H27	1.092669
C12	C16	1.381096
C15	C18	1.389294
C15	H29	1.076388
C16	C19	1.386675
C16	H30	1.081547
C17	H32	1.091326
C17	H31	1.091307
C17	H33	1.089941
C18	C19	1.390765
C18	H34	1.081348
C19	H35	1.081334
C21	H36	1.090801
C21	H37	1.090790
C21	H38	1.087055

Total SCF energy

	Value	Units
Total Energy	-989.18621434	Eh
Nuclear Repulsion	1697.37516287	Eh
Electronic Energy	-2686.56137721	Eh
One Electron Energy	-4717.14283141	Eh
Two Electron Energy	2030.58145420	Eh
Potential Energy	-1974.25824612	Eh
Kinetic Energy	985.07203178	Eh
Virial Ratio	2.00417653
Dispersion correction	-0.015953998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02601	-20.85526	0.17075
y	-9.12698	9.76623	0.63925
z	-5.78901	5.64426	-0.14475
μ [Debye]			1.72159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18621434	Eh
Final Single Point Energy	-989.20216834
Nuclear Repulsion	1697.37516287	Eh
Dispersion correction	-0.015953998	Eh

Report data

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