bitertanol_RS_CONF36_water

Title:	bitertanol_RS_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210409
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_CONF36_water
O	3.274535	2.394047	0.785452
O	1.132741	0.882033	1.047770
N	2.012409	-0.954286	-0.065099
N	1.562038	-1.558920	-1.169886
N	2.129378	-3.075467	0.383519
C	4.547300	0.907730	-0.578249
C	3.425800	1.029027	0.477859
C	2.048680	0.484622	0.051618
C	5.815953	1.523972	0.023498
C	4.862398	-0.554132	-0.908476
C	4.195071	1.649377	-1.868723
C	-0.193421	0.666219	0.762124
C	2.336094	-1.870210	0.851703
C	-0.903489	-0.230685	1.544403
C	-0.824812	1.349512	-0.267686
C	1.661955	-2.823207	-0.855686
C	-2.908900	0.234736	0.267565
C	-2.252386	-0.435977	1.299484
C	-2.170343	1.129475	-0.508922
C	-4.344056	0.008354	0.003823
C	-4.907177	-1.260680	0.151734
C	-5.170859	1.057536	-0.402540
C	-6.254280	-1.474061	-0.099944
C	-6.517835	0.844066	-0.654583
C	-7.065740	-0.422847	-0.505107
H	3.749726	0.470290	1.369521
H	1.763582	0.874686	-0.928732
H	5.717171	2.592135	0.211864
H	6.087192	1.038909	0.964615
H	6.653593	1.390900	-0.663518
H	5.026565	-1.153096	-0.010003
H	5.780973	-0.599274	-1.496275
H	4.090275	-1.036871	-1.506126
H	3.337560	1.211593	-2.383952
H	5.035240	1.599463	-2.564122
H	3.980159	2.703998	-1.695524
H	2.674232	2.480430	1.532695
H	2.709680	-1.628486	1.833974
H	-0.409125	-0.755891	2.351662
H	-0.278469	2.054710	-0.881581
H	1.377939	-3.600292	-1.547221
H	-2.797929	-1.121859	1.934737
H	-2.643534	1.656990	-1.327024
H	-4.285671	-2.097086	0.446332
H	-4.766270	2.056553	-0.506329
H	-6.668090	-2.467359	0.014101
H	-7.141858	1.672740	-0.962582
H	-8.116408	-0.589396	-0.702460

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	1.407400
O1	H37	0.962392
O2	C8	1.410390
O2	C12	1.373636
N3	C8	1.444090
N3	N4	1.337524
N3	C13	1.335745
N4	C16	1.306571
N5	C16	1.348239
N5	C13	1.309417
C6	C7	1.545264
C6	C9	1.533406
C6	C10	1.531462
C6	C11	1.529519
C7	C8	1.540947
C7	H26	1.100989
C8	H27	1.092940
C9	H29	1.092958
C9	H30	1.091485
C9	H28	1.089134
C10	H31	1.092228
C10	H32	1.091479
C10	H33	1.089218
C11	H34	1.091989
C11	H35	1.091767
C11	H36	1.090142
C12	C15	1.387823
C12	C14	1.385855
C13	H38	1.078357
C14	C18	1.386237
C14	H39	1.082545
C15	C19	1.384581
C15	H40	1.082895
C16	H41	1.078307
C17	C20	1.476645
C17	C19	1.396050
C17	C18	1.394892
C18	H42	1.082404
C19	H43	1.082346
C20	C22	1.396251
C20	C21	1.396220
C21	C23	1.386925
C21	H44	1.082882
C22	C24	1.386881
C22	H45	1.082820
C23	C25	1.388407
C23	H46	1.082075
C24	C25	1.388384
C24	H47	1.082113
C25	H48	1.081938

Solvation input


CPCM Dielectric	-0.03399490Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77432522	Eh
Nuclear Repulsion	2148.76667766	Eh
Electronic Energy	-3239.54100288	Eh
One Electron Energy	-5750.41094078	Eh
Two Electron Energy	2510.86993790	Eh
Potential Energy	-2176.79911882	Eh
Kinetic Energy	1086.02479360	Eh
Virial Ratio	2.00437332
Dispersion correction	-0.024850750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94857	-20.07146	-0.12290
y	6.17992	-5.61851	0.56141
z	-5.84899	6.27862	0.42963
μ [Debye]			1.82385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77432522	Eh
Final Single Point Energy	-1090.79917597
CPCM Dielectric	-0.0339949	Eh
Nuclear Repulsion	2148.76667766	Eh
Dispersion correction	-0.024850750	Eh

Report data

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