bitertanol_RR_CONF92_water

Title:	bitertanol_RR_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210510
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF92_water
O	-4.408375	0.800411	0.570072
O	-1.323788	-0.593040	-0.473257
N	-2.194000	1.542236	-0.747757
N	-2.361242	1.506086	-2.071431
N	-2.245682	3.627086	-1.345440
C	-3.794970	-1.556973	0.910449
C	-3.627611	-0.263949	0.070148
C	-2.214827	0.334113	0.053519
C	-3.244105	-2.777893	0.168302
C	-3.129094	-1.434517	2.280018
C	-5.298872	-1.788725	1.106862
C	0.015213	-0.457488	-0.270633
C	-2.137618	2.807047	-0.330499
C	0.804726	-1.472809	-0.803081
C	0.615455	0.588868	0.417963
C	-2.378125	2.775159	-2.381466
C	2.803906	-0.400811	0.048352
C	2.176075	-1.441066	-0.642249
C	1.995274	0.605379	0.569222
C	4.269747	-0.370796	0.217753
C	4.846617	0.145769	1.380061
C	5.116315	-0.859063	-0.780006
C	6.224036	0.175759	1.538092
C	6.493658	-0.833262	-0.620210
C	7.054376	-0.314665	0.539203
H	-3.913205	-0.496983	-0.965233
H	-1.943742	0.637956	1.070905
H	-3.657460	-2.852703	-0.840273
H	-2.159836	-2.778897	0.085464
H	-3.526283	-3.688046	0.700614
H	-2.039771	-1.395087	2.212245
H	-3.373408	-2.301449	2.896760
H	-3.467245	-0.548092	2.819622
H	-5.835997	-1.802077	0.154648
H	-5.761928	-1.039710	1.750125
H	-5.465551	-2.757284	1.580609
H	-5.326326	0.644142	0.329877
H	-2.020107	3.083293	0.705626
H	0.338381	-2.293210	-1.333597
H	0.049566	1.407330	0.839007
H	-2.487715	3.104110	-3.402683
H	2.762558	-2.255914	-1.046733
H	2.439137	1.443424	1.091073
H	4.215383	0.511650	2.180145
H	4.699092	-1.247056	-1.700853
H	6.649097	0.576027	2.449234
H	7.130304	-1.212750	-1.408641
H	8.128954	-0.292985	0.663330

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	1.411516
O1	H37	0.961638
O2	C8	1.389624
O2	C12	1.361012
N3	C8	1.449841
N3	N4	1.334687
N3	C13	1.333053
N4	C16	1.306504
N5	C16	1.347839
N5	C13	1.309293
C6	C7	1.551137
C6	C11	1.534278
C6	C9	1.531300
C6	C10	1.527778
C7	C8	1.534247
C7	H26	1.099037
C8	H27	1.095848
C9	H28	1.092558
C9	H30	1.091494
C9	H29	1.087429
C10	H31	1.092141
C10	H32	1.091619
C10	H33	1.091452
C11	H34	1.093340
C11	H36	1.091020
C11	H35	1.090519
C12	C14	1.392016
C12	C15	1.388998
C13	H38	1.078738
C14	C18	1.381113
C14	H39	1.082581
C15	C19	1.388183
C15	H40	1.080458
C16	H41	1.078472
C17	C20	1.475902
C17	C18	1.397581
C17	C19	1.391980
C18	H42	1.082380
C19	H43	1.082433
C20	C22	1.396641
C20	C21	1.396631
C21	C23	1.386779
C21	H44	1.082802
C22	C24	1.386822
C22	H45	1.082854
C23	C25	1.388438
C23	H46	1.082160
C24	C25	1.388375
C24	H47	1.082106
C25	H48	1.081941

Solvation input


CPCM Dielectric	-0.03749525Eh
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	-1090.77481296	Eh
Nuclear Repulsion	2136.86311833	Eh
Electronic Energy	-3227.63793129	Eh
One Electron Energy	-5726.81785903	Eh
Two Electron Energy	2499.17992774	Eh
Potential Energy	-2176.80755789	Eh
Kinetic Energy	1086.03274493	Eh
Virial Ratio	2.00436641
Dispersion correction	-0.023996170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63479	13.19708	-0.43772
y	-14.71887	13.50971	-1.20917
z	10.40721	-9.12612	1.28109
μ [Debye]			4.61381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77481296	Eh
CPCM Dielectric	-0.03749525	Eh
Nuclear Repulsion	2136.86311833	Eh
Dispersion correction	-0.023996170	Eh

Report data

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