bitertanol_RR_CONF13_gas

Title:	bitertanol_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210677
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF13_gas
O	-4.388568	0.470135	1.064947
O	-1.335586	-0.400470	-0.642614
N	-2.237191	1.700816	-0.400829
N	-2.875168	2.675820	0.255779
N	-2.069482	3.448025	-1.680154
C	-3.726648	-1.752872	0.533875
C	-3.628346	-0.258019	0.141328
C	-2.202835	0.338346	0.141421
C	-2.951295	-2.045009	1.820009
C	-5.211132	-2.073521	0.760841
C	-3.236474	-2.671783	-0.590032
C	0.007777	-0.341194	-0.407928
C	-1.766128	2.177582	-1.561884
C	0.774941	-1.299745	-1.059744
C	0.625035	0.601872	0.402839
C	-2.750741	3.704383	-0.551121
C	2.789759	-0.386846	-0.076263
C	2.145844	-1.317096	-0.892975
C	2.002689	0.564853	0.562620
C	4.253778	-0.411203	0.100680
C	4.930718	-1.617376	0.276835
C	4.994061	0.770392	0.097048
C	6.305964	-1.641918	0.444185
C	6.369042	0.747140	0.266940
C	7.030771	-0.459369	0.440812
H	-4.028574	-0.154106	-0.882167
H	-1.860750	0.410787	1.180508
H	-3.254268	-1.382520	2.631375
H	-3.141115	-3.068822	2.146844
H	-1.870986	-1.956286	1.686469
H	-5.326554	-3.140861	0.958225
H	-5.809803	-1.838710	-0.122314
H	-5.631714	-1.529784	1.603381
H	-2.160060	-2.641662	-0.734525
H	-3.711274	-2.428242	-1.543027
H	-3.500853	-3.704133	-0.354712
H	-4.242515	1.419200	0.944651
H	-1.210430	1.590423	-2.274433
H	0.290188	-2.024135	-1.701363
H	0.065033	1.372824	0.914577
H	-3.165193	4.670127	-0.308510
H	2.730011	-2.057201	-1.424983
H	2.467197	1.290772	1.217654
H	4.371865	-2.544507	0.308925
H	4.492016	1.715974	-0.066184
H	6.811821	-2.587718	0.587356
H	6.926453	1.674545	0.253723
H	8.104424	-0.477895	0.572673

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	1.400435
O1	H37	0.967743
O2	C8	1.382997
O2	C12	1.364996
N3	C8	1.466813
N3	C13	1.340617
N3	N4	1.337453
N4	C16	1.313207
N5	C16	1.343335
N5	C13	1.311502
C6	C7	1.548658
C6	C10	1.535585
C6	C11	1.532265
C6	C9	1.529921
C7	C8	1.545229
C7	H26	1.103867
C8	H27	1.096345
C9	H30	1.092141
C9	H29	1.091350
C9	H28	1.090412
C10	H32	1.092477
C10	H31	1.091557
C10	H33	1.087388
C11	H35	1.092221
C11	H36	1.091338
C11	H34	1.086486
C12	C14	1.390045
C12	C15	1.388425
C13	H38	1.077628
C14	C18	1.381118
C14	H39	1.082313
C15	C19	1.387383
C15	H40	1.081594
C16	H41	1.078560
C17	C20	1.474874
C17	C18	1.395353
C17	C19	1.390461
C18	H42	1.082608
C19	H43	1.082495
C20	C22	1.394345
C20	C21	1.394321
C21	C23	1.385608
C21	H44	1.083014
C22	C24	1.385632
C22	H45	1.082968
C23	C25	1.387003
C23	H46	1.082094
C24	C25	1.387004
C24	H47	1.082110
C25	H48	1.081879

Total SCF energy

	Value	Units
Total Energy	-1090.75678282	Eh
Nuclear Repulsion	2139.97246365	Eh
Electronic Energy	-3230.72924647	Eh
One Electron Energy	-5731.65949877	Eh
Two Electron Energy	2500.93025230	Eh
Potential Energy	-2176.76308362	Eh
Kinetic Energy	1086.00630080	Eh
Virial Ratio	2.00437427
Dispersion correction	-0.024300988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76187	12.57592	0.81405
y	-16.57031	15.95536	-0.61495
z	5.43461	-5.40657	0.02804
μ [Debye]			2.59417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75678282	Eh
Nuclear Repulsion	2139.97246365	Eh
Dispersion correction	-0.024300988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License