bitertanol_RS_CONF70_gas

Title:	bitertanol_RS_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210487
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF70_gas
O	3.984878	0.655896	1.451151
O	1.341482	0.922441	0.585667
N	1.969605	-1.328230	0.522962
N	2.462727	-1.677518	1.717767
N	1.215847	-3.336466	0.882587
C	4.077620	1.640946	-0.722052
C	3.651982	0.417183	0.121340
C	2.181077	-0.003643	-0.035552
C	5.607419	1.723430	-0.645517
C	3.679356	1.440444	-2.185899
C	3.491718	2.958345	-0.209440
C	0.003016	0.730987	0.380857
C	1.216480	-2.330724	0.047087
C	-0.586063	1.094247	-0.822516
C	-0.768768	0.182503	1.393593
C	1.992419	-2.888163	1.888776
C	-2.739241	0.352066	-0.003634
C	-1.944992	0.903513	-1.008195
C	-2.127800	0.001064	1.198876
C	-4.186408	0.150447	-0.207393
C	-5.100105	0.467772	0.796695
C	-4.672310	-0.362604	-1.409328
C	-6.459153	0.277454	0.604942
C	-6.031098	-0.552948	-1.602309
C	-6.930050	-0.233618	-0.595448
H	4.216482	-0.439363	-0.291364
H	1.941605	-0.109800	-1.100222
H	5.971270	2.557327	-1.248188
H	5.950059	1.875501	0.376509
H	6.078167	0.813753	-1.025850
H	4.140184	2.208309	-2.808684
H	2.601157	1.520953	-2.341393
H	4.007191	0.472265	-2.573958
H	2.412546	3.016620	-0.339071
H	3.932132	3.791545	-0.761146
H	3.708834	3.107481	0.846654
H	3.720094	-0.114350	1.973088
H	0.695624	-2.279343	-0.896782
H	0.010651	1.551996	-1.602669
H	-0.300880	-0.103652	2.326739
H	2.219057	-3.468367	2.769328
H	-2.401057	1.218829	-1.938157
H	-2.717061	-0.451187	1.986417
H	-4.745184	0.891519	1.727963
H	-3.977016	-0.639415	-2.192207
H	-7.153272	0.537438	1.393330
H	-6.387916	-0.960390	-2.539156
H	-7.991126	-0.382268	-0.745342

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	C7	1.391474
O1	H37	0.967372
O2	C8	1.395874
O2	C12	1.367513
N3	C8	1.452993
N3	C13	1.341137
N3	N4	1.338929
N4	C16	1.309998
N5	C16	1.347760
N5	C13	1.307508
C6	C7	1.545986
C6	C9	1.533932
C6	C10	1.530249
C6	C11	1.530226
C7	C8	1.537944
C7	H26	1.105738
C8	H27	1.096421
C9	H30	1.092597
C9	H28	1.091322
C9	H29	1.088607
C10	H33	1.093360
C10	H32	1.092325
C10	H31	1.090798
C11	H35	1.092047
C11	H34	1.088491
C11	H36	1.088446
C12	C14	1.388193
C12	C15	1.386405
C13	H38	1.079268
C14	C18	1.384754
C14	H39	1.083624
C15	C19	1.384848
C15	H40	1.082389
C16	H41	1.078598
C17	C20	1.475283
C17	C18	1.394298
C17	C19	1.393949
C18	H42	1.082704
C19	H43	1.082580
C20	C22	1.394263
C20	C21	1.394177
C21	C23	1.385641
C21	H44	1.082955
C22	C24	1.385560
C22	H45	1.083032
C23	C25	1.387038
C23	H46	1.082104
C24	C25	1.387031
C24	H47	1.082132
C25	H48	1.081872

Total SCF energy

	Value	Units
Total Energy	-1090.75703264	Eh
Nuclear Repulsion	2156.44735781	Eh
Electronic Energy	-3247.20439046	Eh
One Electron Energy	-5765.05913476	Eh
Two Electron Energy	2517.85474430	Eh
Potential Energy	-2176.79175196	Eh
Kinetic Energy	1086.03471932	Eh
Virial Ratio	2.00434822
Dispersion correction	-0.024870218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53849	-16.13939	-0.60090
y	12.23659	-12.21905	0.01754
z	-10.38970	9.45170	-0.93800
μ [Debye]			2.83183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75703264	Eh
Final Single Point Energy	-1090.78190286
Nuclear Repulsion	2156.44735781	Eh
Dispersion correction	-0.024870218	Eh

Report data

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