benomyl_CONF45_gas

Title:	benomyl_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251949
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_CONF45_gas
O	-0.676452	-2.762398	-0.448272
O	2.647278	2.434166	-0.108213
O	0.625483	3.320735	0.250363
N	-0.838010	-0.495692	-0.290554
N	1.191603	-1.519963	-0.804222
N	-1.389812	1.586671	0.122707
N	0.926282	1.069577	-0.203044
C	2.762133	-2.974478	0.443185
C	2.118950	-2.624681	-0.896326
C	-2.231261	-0.459974	-0.136255
C	3.437197	-1.799052	1.146610
C	-2.566858	0.868699	0.119571
C	-0.340713	0.780138	-0.124140
C	-0.097766	-1.703920	-0.513909
C	-3.216597	-1.431363	-0.206776
C	-3.871162	1.279564	0.313063
C	4.530629	-1.123389	0.328888
C	-4.529883	-1.021249	-0.013999
C	-4.856596	0.306364	0.241823
C	1.324325	2.354168	0.002042
C	3.227852	3.711927	0.085015
H	3.495676	-3.767541	0.266670
H	1.999239	-3.401556	1.098891
H	1.600970	-3.493088	-1.300903
H	2.882103	-2.346268	-1.625191
H	2.686862	-1.055382	1.428451
H	3.861551	-2.161722	2.085921
H	1.552489	-0.569671	-0.728331
H	-2.979528	-2.464167	-0.397712
H	-4.112248	2.315289	0.510248
H	5.271831	-1.844595	-0.021025
H	4.132488	-0.605481	-0.544966
H	5.053936	-0.374053	0.922498
H	-5.316997	-1.761055	-0.063630
H	-5.891045	0.585644	0.387355
H	4.299137	3.572420	-0.037699
H	2.873421	4.437189	-0.649386
H	3.027738	4.103718	1.083600
H	-1.241626	2.574248	0.281578

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	1.208123
O2	C21	1.416713
O2	C20	1.329948
O3	C20	1.218317
N4	C14	1.434456
N4	C10	1.402224
N4	C13	1.379398
N5	C9	1.445288
N5	C14	1.334389
N5	H28	1.019340
N6	C12	1.378743
N6	C13	1.346119
N6	H39	1.011191
N7	C20	1.360394
N7	C13	1.302028
C8	C11	1.527136
C8	C9	1.526543
C8	H22	1.094619
C8	H23	1.092865
C9	H25	1.091403
C9	H24	1.089090
C10	C12	1.394075
C10	C15	1.385445
C11	C17	1.523412
C11	H26	1.093381
C11	H27	1.092662
C12	C16	1.381108
C15	C18	1.389272
C15	H29	1.076728
C16	C19	1.386821
C16	H30	1.081541
C17	H31	1.091768
C17	H32	1.091039
C17	H33	1.089829
C18	C19	1.390950
C18	H34	1.081353
C19	H35	1.081324
C21	H37	1.091316
C21	H38	1.091200
C21	H36	1.087278

Total SCF energy

	Value	Units
Total Energy	-989.18518030	Eh
Nuclear Repulsion	1720.90300083	Eh
Electronic Energy	-2710.08818113	Eh
One Electron Energy	-4764.19336515	Eh
Two Electron Energy	2054.10518403	Eh
Potential Energy	-1974.25431931	Eh
Kinetic Energy	985.06913901	Eh
Virial Ratio	2.00417843
Dispersion correction	-0.017435679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12143	-20.97598	0.14545
y	-6.08164	6.77459	0.69295
z	3.05389	-2.96281	0.09108
μ [Debye]			1.81455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1851803	Eh
Final Single Point Energy	-989.20261598
Nuclear Repulsion	1720.90300083	Eh
Dispersion correction	-0.017435679	Eh

Report data

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