bitertanol_RR_CONF30_water

Title:	bitertanol_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210559
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_CONF30_water
O	-4.519783	0.631922	-0.066693
O	-1.283105	-0.621226	-0.617045
N	-2.175184	1.525112	-0.682578
N	-2.072833	2.668215	0.000036
N	-2.365766	3.077449	-2.185576
C	-3.872460	-1.514303	0.920380
C	-3.588976	-0.421806	-0.141152
C	-2.203697	0.238979	-0.015261
C	-2.836284	-2.638872	0.863135
C	-3.908005	-0.931588	2.333364
C	-5.242962	-2.123616	0.600247
C	0.046485	-0.501671	-0.348995
C	-2.362518	1.783986	-1.976920
C	0.616065	0.512596	0.410542
C	0.858129	-1.490032	-0.898758
C	-2.188454	3.565857	-0.942284
C	2.822320	-0.441214	0.054225
C	1.990966	0.531229	0.602193
C	2.224577	-1.456240	-0.696858
C	4.284563	-0.393852	0.248228
C	5.021384	-1.563452	0.444778
C	4.965689	0.825037	0.233113
C	6.396619	-1.515483	0.619785
C	6.340625	0.873101	0.408953
C	7.062593	-0.297132	0.602320
H	-3.627477	-0.898700	-1.132490
H	-1.957896	0.443143	1.030693
H	-1.853228	-2.332024	1.220988
H	-3.160835	-3.461889	1.502671
H	-2.718450	-3.039224	-0.145404
H	-4.176868	-1.710388	3.049883
H	-4.642876	-0.131879	2.431471
H	-2.939882	-0.537299	2.649816
H	-5.277833	-2.524315	-0.415539
H	-6.062367	-1.410324	0.710265
H	-5.456982	-2.946763	1.283592
H	-5.381364	0.297486	-0.331953
H	-2.482503	1.019298	-2.728024
H	0.027349	1.300844	0.858305
H	0.416088	-2.279780	-1.492711
H	-2.135790	4.620886	-0.725005
H	2.410456	1.324803	1.207363
H	2.834989	-2.225864	-1.151842
H	4.515910	-2.520631	0.480348
H	4.421257	1.745085	0.060171
H	6.947792	-2.433209	0.778152
H	6.849635	1.827791	0.383880
H	8.135422	-0.259909	0.737599

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	1.407938
O1	H37	0.961526
O2	C8	1.396276
O2	C12	1.361600
N3	C8	1.449228
N3	N4	1.335336
N3	C13	1.333203
N4	C16	1.306559
N5	C16	1.347500
N5	C13	1.310189
C6	C7	1.549440
C6	C11	1.533631
C6	C9	1.530226
C6	C10	1.528837
C7	C8	1.539962
C7	H26	1.100755
C8	H27	1.093673
C9	H29	1.091649
C9	H30	1.091475
C9	H28	1.090236
C10	H33	1.092185
C10	H31	1.091887
C10	H32	1.090502
C11	H34	1.092519
C11	H35	1.091931
C11	H36	1.091025
C12	C15	1.392071
C12	C14	1.389264
C13	H38	1.078564
C14	C18	1.388319
C14	H39	1.080932
C15	C19	1.381697
C15	H40	1.082535
C16	H41	1.078457
C17	C20	1.475817
C17	C19	1.397033
C17	C18	1.391784
C18	H42	1.082572
C19	H43	1.082559
C20	C22	1.396371
C20	C21	1.396245
C21	C23	1.387155
C21	H44	1.083033
C22	C24	1.386968
C22	H45	1.082961
C23	C25	1.388598
C23	H46	1.082170
C24	C25	1.388551
C24	H47	1.082198
C25	H48	1.081965

Solvation input


CPCM Dielectric	-0.03591224Eh
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	-1090.77345679	Eh
Nuclear Repulsion	2134.97781099	Eh
Electronic Energy	-3225.75126778	Eh
One Electron Energy	-5722.96588260	Eh
Two Electron Energy	2497.21461482	Eh
Potential Energy	-2176.79726687	Eh
Kinetic Energy	1086.02381009	Eh
Virial Ratio	2.00437343
Dispersion correction	-0.024080754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.25903	13.73295	-0.52609
y	-15.23451	13.16704	-2.06748
z	9.65824	-9.32990	0.32834
μ [Debye]			5.48642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77345679	Eh
Final Single Point Energy	-1090.79753754
CPCM Dielectric	-0.03591224	Eh
Nuclear Repulsion	2134.97781099	Eh
Dispersion correction	-0.024080754	Eh

Report data

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