bitertanol_RS_CONF42_water

Title:	bitertanol_RS_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210402
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_CONF42_water
O	2.962711	2.521445	0.298603
O	1.047095	0.780296	0.836525
N	2.186369	-1.065324	0.017212
N	2.142300	-1.843952	-1.068935
N	2.493202	-3.077253	0.770589
C	4.593285	0.854987	-0.476411
C	3.306222	1.154938	0.333329
C	2.038701	0.372174	-0.065380
C	5.642769	1.897648	-0.067247
C	5.170944	-0.523861	-0.138656
C	4.358171	0.949566	-1.985590
C	-0.269111	0.570812	0.561401
C	2.395807	-1.813828	1.103783
C	-0.757247	-0.056977	-0.577648
C	-1.159436	1.041172	1.523311
C	2.336742	-3.036142	-0.567932
C	-3.036350	0.258079	0.208515
C	-2.128408	-0.204025	-0.740332
C	-2.520123	0.886102	1.344954
C	-4.490415	0.084555	0.024722
C	-5.067946	0.169782	-1.244037
C	-5.323927	-0.173561	1.115181
C	-6.433149	-0.001880	-1.417455
C	-6.689712	-0.342087	0.942274
C	-7.250798	-0.258683	-0.324999
H	3.520423	0.928419	1.384746
H	1.765237	0.596380	-1.100946
H	6.603243	1.648675	-0.520499
H	5.387011	2.906702	-0.389524
H	5.788391	1.918509	1.015146
H	6.185930	-0.596938	-0.533323
H	4.615398	-1.348846	-0.580930
H	5.232282	-0.685901	0.939574
H	3.929401	1.908094	-2.289652
H	3.703488	0.159440	-2.356644
H	5.306741	0.852840	-2.516507
H	2.945820	2.820434	-0.617647
H	2.463429	-1.413157	2.102646
H	-0.105617	-0.452767	-1.344013
H	-0.779106	1.539471	2.405834
H	2.359009	-3.914590	-1.193026
H	-2.484780	-0.716370	-1.624772
H	-3.188970	1.281138	2.098848
H	-4.449001	0.390429	-2.104809
H	-4.902316	-0.264522	2.108493
H	-6.859474	0.073679	-2.409187
H	-7.316004	-0.547571	1.800545
H	-8.315973	-0.392124	-0.460076

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	1.409449
O1	H37	0.963947
O2	C8	1.401170
O2	C12	1.360873
N3	C8	1.447421
N3	N4	1.337131
N3	C13	1.335949
N4	C16	1.307719
N5	C16	1.348261
N5	C13	1.310247
C6	C7	1.549897
C6	C9	1.534918
C6	C10	1.532642
C6	C11	1.530309
C7	C8	1.542173
C7	H26	1.096663
C8	H27	1.094280
C9	H30	1.092344
C9	H28	1.090842
C9	H29	1.089708
C10	H33	1.092062
C10	H31	1.091466
C10	H32	1.088503
C11	H34	1.093194
C11	H36	1.091336
C11	H35	1.091142
C12	C15	1.392547
C12	C14	1.389183
C13	H38	1.078349
C14	C18	1.388586
C14	H39	1.081012
C15	C19	1.381060
C15	H40	1.082497
C16	H41	1.078383
C17	C20	1.475871
C17	C19	1.397282
C17	C18	1.392196
C18	H42	1.082466
C19	H43	1.082481
C20	C21	1.396623
C20	C22	1.396591
C21	C23	1.386838
C21	H44	1.082916
C22	C24	1.386963
C22	H45	1.082912
C23	C25	1.388509
C23	H46	1.082125
C24	C25	1.388436
C24	H47	1.082171
C25	H48	1.081966

Solvation input


CPCM Dielectric	-0.03725469Eh
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	-1090.77358007	Eh
Nuclear Repulsion	2133.34001588	Eh
Electronic Energy	-3224.11359595	Eh
One Electron Energy	-5719.41145955	Eh
Two Electron Energy	2495.29786360	Eh
Potential Energy	-2176.77586999	Eh
Kinetic Energy	1086.00228992	Eh
Virial Ratio	2.00439344
Dispersion correction	-0.024461884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32509	-19.85511	0.46998
y	6.44218	-5.65113	0.79105
z	-5.95496	5.19391	-0.76105
μ [Debye]			3.03513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77358007	Eh
Final Single Point Energy	-1090.79804196
CPCM Dielectric	-0.03725469	Eh
Nuclear Repulsion	2133.34001588	Eh
Dispersion correction	-0.024461884	Eh

Report data

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