bitertanol_RR_CONF50_water

Title:	bitertanol_RR_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210542
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF50_water
O	-4.582480	0.561340	-0.045693
O	-1.274027	-0.640891	-0.599471
N	-2.182356	1.486233	-0.784601
N	-2.083296	2.673897	-0.181946
N	-2.313907	2.931990	-2.397670
C	-3.848912	-1.446499	1.030500
C	-3.586867	-0.431236	-0.103752
C	-2.196017	0.243079	-0.036356
C	-2.762837	-2.523191	1.087525
C	-3.936746	-0.755546	2.393300
C	-5.184525	-2.136261	0.735735
C	0.055651	-0.508051	-0.337659
C	-2.326221	1.655540	-2.101386
C	0.623193	0.536399	0.381223
C	0.868284	-1.516850	-0.846912
C	-2.163647	3.505075	-1.187650
C	2.830033	-0.434003	0.072946
C	1.997188	0.560317	0.578471
C	2.233957	-1.475248	-0.643351
C	4.290798	-0.382807	0.276436
C	4.832445	0.106587	1.466943
C	5.166873	-0.814782	-0.721571
C	6.205640	0.167252	1.651265
C	6.540145	-0.756806	-0.536218
C	7.066106	-0.263690	0.650309
H	-3.632680	-0.972197	-1.059410
H	-1.942547	0.514012	0.992338
H	-2.615270	-3.010917	0.122432
H	-1.798395	-2.143240	1.425832
H	-3.061432	-3.295461	1.798875
H	-4.746997	-0.028132	2.438297
H	-3.011302	-0.244805	2.667750
H	-4.125299	-1.498359	3.170675
H	-6.019965	-1.436800	0.740017
H	-5.389925	-2.897676	1.490342
H	-5.169785	-2.635697	-0.235888
H	-4.761520	0.882770	-0.934658
H	-2.427368	0.841318	-2.801808
H	0.034907	1.350463	0.781117
H	0.424412	-2.338143	-1.394974
H	-2.108313	4.572274	-1.043464
H	2.419109	1.396807	1.120863
H	2.840258	-2.282333	-1.034224
H	4.176517	0.427574	2.266523
H	4.775626	-1.180946	-1.662604
H	6.603892	0.546022	2.583467
H	7.200695	-1.089478	-1.326157
H	8.137439	-0.215474	0.793689

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	1.407062
O1	H37	0.962097
O2	C8	1.395911
O2	C12	1.361703
N3	C8	1.451030
N3	N4	1.335497
N3	C13	1.335397
N4	C16	1.307193
N5	C16	1.347276
N5	C13	1.310443
C6	C7	1.544653
C6	C11	1.531836
C6	C10	1.530475
C6	C9	1.530384
C7	C8	1.547161
C7	H26	1.099100
C8	H27	1.093555
C9	H30	1.091595
C9	H28	1.091356
C9	H29	1.090396
C10	H32	1.092074
C10	H33	1.091620
C10	H31	1.089799
C11	H36	1.092568
C11	H35	1.091501
C11	H34	1.089598
C12	C15	1.391900
C12	C14	1.389162
C13	H38	1.078786
C14	C18	1.388287
C14	H39	1.081062
C15	C19	1.381387
C15	H40	1.082551
C16	H41	1.078316
C17	C20	1.475759
C17	C19	1.397347
C17	C18	1.392070
C18	H42	1.082553
C19	H43	1.082483
C20	C21	1.396494
C20	C22	1.396470
C21	C23	1.386838
C21	H44	1.082868
C22	C24	1.386937
C22	H45	1.082910
C23	C25	1.388534
C23	H46	1.082161
C24	C25	1.388396
C24	H47	1.082128
C25	H48	1.081960

Solvation input


CPCM Dielectric	-0.03512557Eh
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	-1090.77422376	Eh
Nuclear Repulsion	2134.65032512	Eh
Electronic Energy	-3225.42454888	Eh
One Electron Energy	-5721.90877061	Eh
Two Electron Energy	2496.48422173	Eh
Potential Energy	-2176.79192290	Eh
Kinetic Energy	1086.01769914	Eh
Virial Ratio	2.00437979
Dispersion correction	-0.024215996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47305	13.53254	0.05948
y	-13.98727	12.53413	-1.45314
z	10.24193	-10.30533	-0.06339
μ [Debye]			3.70018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77422376	Eh
CPCM Dielectric	-0.03512557	Eh
Nuclear Repulsion	2134.65032512	Eh
Dispersion correction	-0.024215996	Eh

Report data

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