bitertanol_RR_CONF16_water

Title:	bitertanol_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210569
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_RR_CONF16_water
O	-3.855000	-0.931634	-1.408540
O	-1.074189	-1.011790	-0.592576
N	-2.145786	1.039749	-0.381161
N	-2.148930	2.089975	0.448802
N	-2.177319	2.778074	-1.683303
C	-4.450988	-0.964484	0.990047
C	-3.371162	-1.131126	-0.101522
C	-2.072284	-0.323587	0.113196
C	-4.944688	0.475079	1.142036
C	-5.639776	-1.855844	0.614490
C	-3.895002	-1.453598	2.328955
C	0.241394	-0.728960	-0.373465
C	-2.152602	1.468392	-1.649224
C	0.712989	0.232208	0.511672
C	1.145444	-1.495314	-1.104288
C	-2.178598	3.103451	-0.375037
C	3.003586	-0.351062	-0.053146
C	2.082138	0.409352	0.660505
C	2.504202	-1.307850	-0.940636
C	4.455968	-0.158167	0.124745
C	4.992174	1.117102	0.314664
C	5.327839	-1.248846	0.112012
C	6.356584	1.295635	0.488453
C	6.692368	-1.070235	0.284914
C	7.213041	0.202835	0.474513
H	-3.055998	-2.178727	-0.056634
H	-1.834057	-0.252924	1.176756
H	-5.783095	0.503179	1.840096
H	-4.178485	1.141688	1.535062
H	-5.311830	0.902445	0.204885
H	-6.377944	-1.845412	1.417829
H	-5.335162	-2.893439	0.461604
H	-6.145265	-1.518803	-0.290773
H	-3.533283	-2.481841	2.261495
H	-4.678059	-1.431303	3.088141
H	-3.076915	-0.836903	2.704638
H	-4.418807	-0.150139	-1.430349
H	-2.118970	0.816949	-2.506526
H	0.052596	0.851458	1.101842
H	0.778644	-2.238121	-1.801048
H	-2.196408	4.120929	-0.018140
H	2.425810	1.150808	1.370369
H	3.185525	-1.908578	-1.529573
H	4.341573	1.982792	0.307821
H	4.936656	-2.250887	-0.013077
H	6.751841	2.293396	0.627090
H	7.349164	-1.930233	0.279964
H	8.277369	0.342129	0.610261

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	1.407904
O1	H37	0.963892
O2	C8	1.402830
O2	C12	1.363364
N3	C8	1.452059
N3	N4	1.338590
N3	C13	1.338568
N4	C16	1.306417
N5	C16	1.348122
N5	C13	1.310358
C6	C7	1.544447
C6	C10	1.532574
C6	C11	1.530042
C6	C9	1.529438
C7	C8	1.544444
C7	H26	1.094902
C8	H27	1.092202
C9	H30	1.093475
C9	H28	1.091331
C9	H29	1.088992
C10	H32	1.092139
C10	H31	1.091034
C10	H33	1.090237
C11	H34	1.092097
C11	H36	1.091200
C11	H35	1.090889
C12	C15	1.392375
C12	C14	1.389141
C13	H38	1.077254
C14	C18	1.388560
C14	H39	1.080690
C15	C19	1.381357
C15	H40	1.082487
C16	H41	1.078404
C17	C20	1.475895
C17	C19	1.397307
C17	C18	1.391615
C18	H42	1.082485
C19	H43	1.082553
C20	C22	1.396389
C20	C21	1.396387
C21	C23	1.386972
C21	H44	1.082935
C22	C24	1.386988
C22	H45	1.082939
C23	C25	1.388497
C23	H46	1.082116
C24	C25	1.388436
C24	H47	1.082128
C25	H48	1.081954

Solvation input


CPCM Dielectric	-0.03301549Eh
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	-1090.77325686	Eh
Nuclear Repulsion	2134.40262396	Eh
Electronic Energy	-3225.17588082	Eh
One Electron Energy	-5721.51854836	Eh
Two Electron Energy	2496.34266754	Eh
Potential Energy	-2176.77858160	Eh
Kinetic Energy	1086.00532473	Eh
Virial Ratio	2.00439034
Dispersion correction	-0.024282939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.00175	18.50563	-0.49612
y	-7.21726	6.46206	-0.75520
z	10.62898	-9.50090	1.12808
μ [Debye]			3.67378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77325686	Eh
Final Single Point Energy	-1090.7975398
CPCM Dielectric	-0.03301549	Eh
Nuclear Repulsion	2134.40262396	Eh
Dispersion correction	-0.024282939	Eh

Report data

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