benomyl_CONF84_gas

Title:	benomyl_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251918
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_CONF84_gas
O	-0.336965	-2.461832	-0.199014
O	2.356149	3.124765	-0.202395
O	0.225811	3.778862	-0.024541
N	-0.741648	-0.222411	-0.165796
N	1.426888	-1.052329	-0.414181
N	-1.550403	1.810736	-0.013084
N	0.823222	1.546499	-0.188313
C	3.001170	-2.407907	0.932316
C	2.438983	-2.083524	-0.447884
C	-2.136926	-0.337772	-0.073592
C	4.142715	-3.419731	0.894602
C	-2.634957	0.960899	0.020387
C	-0.403389	1.115004	-0.125574
C	0.136207	-1.350921	-0.256180
C	-3.001916	-1.420353	-0.070699
C	-3.985174	1.233155	0.120917
C	3.726595	-4.805922	0.419308
C	-4.361112	-1.150175	0.029822
C	-4.849330	0.148620	0.124694
C	1.049822	2.887253	-0.129432
C	2.760128	4.481565	-0.149470
H	2.193305	-2.785015	1.565898
H	3.353355	-1.481486	1.394653
H	2.015038	-2.972417	-0.913227
H	3.240963	-1.733441	-1.102277
H	4.947509	-3.037870	0.258253
H	4.569423	-3.499105	1.897264
H	1.694756	-0.069866	-0.381229
H	-2.642348	-2.432422	-0.141558
H	-4.350379	2.248651	0.192350
H	4.556358	-5.509906	0.484804
H	2.910254	-5.200324	1.026593
H	3.388906	-4.803194	-0.617485
H	-5.055022	-1.979528	0.034318
H	-5.914671	0.317186	0.201665
H	2.347412	5.062736	-0.975033
H	2.468957	4.957239	0.787935
H	3.844500	4.471930	-0.224697
H	-1.524400	2.820538	0.036087

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	1.208835
O2	C21	1.416653
O2	C20	1.329747
O3	C20	1.218591
N4	C14	1.432597
N4	C10	1.403072
N4	C13	1.380114
N5	C9	1.445280
N5	C14	1.334159
N5	H28	1.018859
N6	C12	1.378260
N6	C13	1.346231
N6	H39	1.011333
N7	C20	1.361042
N7	C13	1.301806
C8	C11	1.525888
C8	C9	1.525199
C8	H22	1.093747
C8	H23	1.093639
C9	H25	1.092685
C9	H24	1.089222
C10	C12	1.394064
C10	C15	1.385712
C11	C17	1.523347
C11	H26	1.094738
C11	H27	1.092571
C12	C16	1.381056
C15	C18	1.389430
C15	H29	1.076380
C16	C19	1.386721
C16	H30	1.081531
C17	H32	1.091220
C17	H33	1.090404
C17	H31	1.090133
C18	C19	1.390765
C18	H34	1.081368
C19	H35	1.081337
C21	H37	1.090768
C21	H36	1.090710
C21	H38	1.087021

Total SCF energy

	Value	Units
Total Energy	-989.18563049	Eh
Nuclear Repulsion	1676.52525461	Eh
Electronic Energy	-2665.71088511	Eh
One Electron Energy	-4675.48215234	Eh
Two Electron Energy	2009.77126723	Eh
Potential Energy	-1974.25447507	Eh
Kinetic Energy	985.06884458	Eh
Virial Ratio	2.00417919
Dispersion correction	-0.015573940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24111	-20.12247	0.11864
y	-15.20306	15.82139	0.61833
z	3.22121	-3.15587	0.06534
μ [Debye]			1.60894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18563049	Eh
Final Single Point Energy	-989.20120443
Nuclear Repulsion	1676.52525461	Eh
Dispersion correction	-0.015573940	Eh

Report data

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