benomyl_CONF72_gas

Title:	benomyl_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251930
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_CONF72_gas
O	-0.366810	-2.446444	-0.446432
O	2.349314	3.119333	-0.176164
O	0.227529	3.771022	0.091570
N	-0.762817	-0.212428	-0.260851
N	1.394965	-1.030092	-0.620908
N	-1.559414	1.810847	0.027066
N	0.808481	1.549727	-0.216450
C	2.939912	-2.552890	0.583352
C	2.398039	-2.061825	-0.753880
C	-2.156278	-0.329081	-0.141859
C	4.021086	-3.612056	0.414538
C	-2.646414	0.963555	0.037628
C	-0.418205	1.119079	-0.151507
C	0.108040	-1.334747	-0.445853
C	-3.024236	-1.408630	-0.177620
C	-3.993009	1.232242	0.185979
C	4.587061	-4.089356	1.744235
C	-4.379598	-1.141863	-0.028508
C	-4.860436	0.150876	0.150121
C	1.043669	2.883505	-0.084700
C	2.762362	4.468811	-0.054853
H	2.114753	-2.958222	1.175304
H	3.339837	-1.702954	1.145312
H	1.979941	-2.896182	-1.318411
H	3.209764	-1.648127	-1.356176
H	3.611561	-4.464160	-0.136202
H	4.831104	-3.213431	-0.204640
H	1.668262	-0.052369	-0.535451
H	-2.668725	-2.415531	-0.313425
H	-4.353957	2.242486	0.323200
H	3.806167	-4.517182	2.374752
H	5.351838	-4.852983	1.602795
H	5.041298	-3.266460	2.298577
H	-5.076490	-1.968376	-0.052483
H	-5.922943	0.317511	0.262484
H	2.335582	5.098186	-0.836808
H	2.494501	4.891758	0.914227
H	3.844775	4.458377	-0.154203
H	-1.528876	2.815778	0.135629

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	1.208864
O2	C21	1.416480
O2	C20	1.329921
O3	C20	1.218541
N4	C14	1.432556
N4	C10	1.403389
N4	C13	1.379719
N5	C9	1.445099
N5	C14	1.334030
N5	H28	1.018792
N6	C12	1.378254
N6	C13	1.346399
N6	H39	1.011239
N7	C20	1.360748
N7	C13	1.301704
C8	C9	1.524126
C8	C11	1.522914
C8	H23	1.094591
C8	H22	1.093430
C9	H25	1.092156
C9	H24	1.090712
C10	C12	1.394043
C10	C15	1.385661
C11	C17	1.521919
C11	H27	1.094720
C11	H26	1.094124
C12	C16	1.381130
C15	C18	1.389390
C15	H29	1.076420
C16	C19	1.386747
C16	H30	1.081529
C17	H33	1.091231
C17	H31	1.091046
C17	H32	1.089961
C18	C19	1.390787
C18	H34	1.081368
C19	H35	1.081348
C21	H37	1.090756
C21	H36	1.090737
C21	H38	1.087013

Total SCF energy

	Value	Units
Total Energy	-989.18699807	Eh
Nuclear Repulsion	1670.73048034	Eh
Electronic Energy	-2659.91747841	Eh
One Electron Energy	-4663.86932294	Eh
Two Electron Energy	2003.95184453	Eh
Potential Energy	-1974.25610899	Eh
Kinetic Energy	985.06911092	Eh
Virial Ratio	2.00418030
Dispersion correction	-0.015267538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.77451	-21.67088	0.10363
y	-14.22664	14.83859	0.61195
z	5.14467	-5.07297	0.07170
μ [Debye]			1.58809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18699807	Eh
Final Single Point Energy	-989.20226561
Nuclear Repulsion	1670.73048034	Eh
Dispersion correction	-0.015267538	Eh

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