bitertanol_RS_CONF2_gas

Title:	bitertanol_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210498
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF2_gas
O	3.954587	0.236504	1.378949
O	1.359502	0.406570	0.621605
N	2.225264	-1.643442	-0.085989
N	2.117113	-2.445236	-1.152438
N	2.291354	-3.655722	0.724601
C	3.921882	1.775938	-0.549610
C	3.648787	0.359842	0.016711
C	2.247869	-0.205352	-0.260929
C	3.615512	1.801853	-2.049124
C	3.118138	2.878337	0.145664
C	5.415979	2.059502	-0.355560
C	0.015233	0.324296	0.414942
C	2.332555	-2.383919	1.028697
C	-0.771092	1.057432	1.297090
C	-0.587068	-0.418262	-0.591947
C	2.163419	-3.640140	-0.618003
C	-2.776769	0.313150	0.166620
C	-2.145961	1.047767	1.171399
C	-1.970180	-0.411192	-0.703942
C	-4.245742	0.300585	0.037891
C	-4.927869	-0.882028	-0.246331
C	-4.987500	1.470368	0.198497
C	-6.307958	-0.894326	-0.369032
C	-6.367959	1.458606	0.079888
C	-7.034180	0.276017	-0.205512
H	4.338217	-0.314792	-0.503445
H	1.972484	-0.045170	-1.306749
H	2.545896	1.762774	-2.262189
H	3.989435	2.725448	-2.492963
H	4.093837	0.972988	-2.576224
H	3.423483	3.851376	-0.242634
H	3.297386	2.910179	1.222706
H	2.044979	2.789395	-0.016115
H	5.702647	2.033089	0.695036
H	5.668558	3.046538	-0.746556
H	6.032490	1.329848	-0.885098
H	3.362257	0.807286	1.877427
H	2.433742	-1.966135	2.016264
H	-0.297140	1.626642	2.086341
H	-0.015698	-1.015512	-1.289321
H	2.097972	-4.534052	-1.218221
H	-2.741614	1.603393	1.884543
H	-2.423796	-0.977888	-1.507129
H	-4.374355	-1.807395	-0.346573
H	-4.476711	2.405138	0.393776
H	-6.818496	-1.824110	-0.583175
H	-6.924282	2.378748	0.201842
H	-8.111955	0.266435	-0.299307

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	1.401577
O1	H37	0.961835
O2	C8	1.393740
O2	C12	1.362548
N3	C8	1.448868
N3	C13	1.342513
N3	N4	1.338613
N4	C16	1.309794
N5	C16	1.348776
N5	C13	1.308302
C6	C7	1.549396
C6	C11	1.533098
C6	C10	1.531239
C6	C9	1.530711
C7	C8	1.535936
C7	H26	1.095905
C8	H27	1.093268
C9	H30	1.092541
C9	H28	1.091330
C9	H29	1.090798
C10	H32	1.092320
C10	H31	1.091245
C10	H33	1.088923
C11	H36	1.092196
C11	H35	1.091290
C11	H34	1.089325
C12	C14	1.390676
C12	C15	1.388519
C13	H38	1.077066
C14	C18	1.380636
C14	H39	1.082381
C15	C19	1.387657
C15	H40	1.081435
C16	H41	1.078714
C17	C20	1.474656
C17	C18	1.395407
C17	C19	1.390372
C18	H42	1.082634
C19	H43	1.082599
C20	C21	1.394508
C20	C22	1.394414
C21	C23	1.385587
C21	H44	1.082927
C22	C24	1.385595
C22	H45	1.082975
C23	C25	1.387026
C23	H46	1.082130
C24	C25	1.387019
C24	H47	1.082141
C25	H48	1.081891

Total SCF energy

	Value	Units
Total Energy	-1090.75899506	Eh
Nuclear Repulsion	2138.38002365	Eh
Electronic Energy	-3229.13901871	Eh
One Electron Energy	-5728.70314030	Eh
Two Electron Energy	2499.56412159	Eh
Potential Energy	-2176.78395802	Eh
Kinetic Energy	1086.02496296	Eh
Virial Ratio	2.00435905
Dispersion correction	-0.024241882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69850	-13.97040	-0.27190
y	17.16439	-15.75443	1.40996
z	-5.64343	5.39383	-0.24959
μ [Debye]			3.70459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75899506	Eh
Nuclear Repulsion	2138.38002365	Eh
Dispersion correction	-0.024241882	Eh

Report data

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