benomyl_CONF76_gas

Title:	benomyl_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251926
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_CONF76_gas
O	-0.470858	-2.630808	-0.809626
O	2.530340	2.730328	0.013731
O	0.452485	3.444987	0.426662
N	-0.748242	-0.416941	-0.357143
N	1.353290	-1.289436	-0.886621
N	-1.430845	1.589908	0.205685
N	0.909502	1.255037	-0.174305
C	2.776503	-3.153394	0.002791
C	2.287303	-2.349260	-1.198551
C	-2.140185	-0.484245	-0.192320
C	3.754235	-2.441194	0.934955
C	-2.557721	0.797400	0.163039
C	-0.333722	0.874384	-0.105203
C	0.058839	-1.549460	-0.700664
C	-3.061966	-1.510867	-0.321362
C	-3.882405	1.106067	0.402790
C	3.176577	-1.295551	1.758751
C	-4.395456	-1.203634	-0.081436
C	-4.803535	0.077423	0.274669
C	1.216733	2.549023	0.113955
C	3.016175	4.031308	0.294182
H	3.270926	-4.045128	-0.393501
H	1.912679	-3.517692	0.565270
H	1.820602	-3.023478	-1.917402
H	3.136095	-1.886294	-1.706187
H	4.161403	-3.188152	1.621584
H	4.609517	-2.080512	0.354141
H	1.674446	-0.337032	-0.728643
H	-2.762611	-2.508267	-0.594152
H	-4.187022	2.106685	0.677946
H	3.896110	-0.965603	2.508906
H	2.921277	-0.422690	1.159831
H	2.273109	-1.605622	2.286630
H	-5.133476	-1.988383	-0.175380
H	-5.851153	0.276480	0.453999
H	4.094211	3.980306	0.164797
H	2.606765	4.775975	-0.389698
H	2.790944	4.339224	1.316072
H	-1.346506	2.572605	0.428967

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	1.209035
O2	C21	1.416770
O2	C20	1.329842
O3	C20	1.218447
N4	C14	1.432475
N4	C10	1.403282
N4	C13	1.379428
N5	C9	1.446688
N5	C14	1.333340
N5	H28	1.017434
N6	C12	1.378310
N6	C13	1.346219
N6	H39	1.011267
N7	C20	1.360840
N7	C13	1.302028
C8	C11	1.527128
C8	C9	1.526162
C8	H22	1.093934
C8	H23	1.093292
C9	H25	1.092007
C9	H24	1.090471
C10	C12	1.393998
C10	C15	1.385743
C11	C17	1.524738
C11	H27	1.094963
C11	H26	1.093248
C12	C16	1.381139
C15	C18	1.389299
C15	H29	1.076492
C16	C19	1.386724
C16	H30	1.081545
C17	H33	1.091355
C17	H31	1.090562
C17	H32	1.088930
C18	C19	1.390844
C18	H34	1.081356
C19	H35	1.081335
C21	H37	1.090797
C21	H38	1.090780
C21	H36	1.086970

Total SCF energy

	Value	Units
Total Energy	-989.18394937	Eh
Nuclear Repulsion	1719.03614812	Eh
Electronic Energy	-2708.22009749	Eh
One Electron Energy	-4760.51416765	Eh
Two Electron Energy	2052.29407016	Eh
Potential Energy	-1974.25186298	Eh
Kinetic Energy	985.06791361	Eh
Virial Ratio	2.00417843
Dispersion correction	-0.017276886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.53831	-18.42321	0.11509
y	-7.60171	8.22980	0.62809
z	5.33404	-5.18563	0.14841
μ [Debye]			1.66633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18394937	Eh
Final Single Point Energy	-989.20122626
Nuclear Repulsion	1719.03614812	Eh
Dispersion correction	-0.017276886	Eh

Report data

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