bitertanol_RS_CONF62_water

Title:	bitertanol_RS_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210390
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_CONF62_water
O	3.077868	2.134045	1.129339
O	1.091349	0.457268	0.987799
N	2.176794	-1.124349	-0.311466
N	2.538178	-2.022492	0.610478
N	2.168345	-3.023576	-1.364470
C	4.543982	1.051152	-0.401312
C	3.375993	0.866785	0.593443
C	2.073441	0.281255	0.001374
C	4.199340	2.053594	-1.504715
C	5.743451	1.578270	0.395371
C	4.967988	-0.272408	-1.044454
C	-0.231950	0.365039	0.687137
C	1.956947	-1.737825	-1.477384
C	-0.751735	0.210472	-0.591672
C	-1.098029	0.449400	1.774171
C	2.517744	-3.138662	-0.067090
C	-3.009799	0.226787	0.304073
C	-2.127146	0.141688	-0.768245
C	-2.464269	0.386267	1.580297
C	-4.469500	0.150415	0.100850
C	-5.015795	-0.731479	-0.833726
C	-5.337581	0.957787	0.838321
C	-6.387716	-0.804397	-1.024342
C	-6.709550	0.884850	0.647667
C	-7.240882	0.003153	-0.284134
H	3.713269	0.180839	1.383147
H	1.811632	0.798734	-0.926136
H	3.358753	1.729103	-2.122553
H	3.961161	3.041299	-1.110307
H	5.052813	2.170239	-2.175458
H	5.552217	2.551288	0.845625
H	6.608508	1.685668	-0.261462
H	6.024674	0.887285	1.193712
H	5.102980	-1.067701	-0.308819
H	5.925989	-0.135835	-1.549061
H	4.271172	-0.622415	-1.805421
H	2.487853	2.020283	1.881439
H	1.662744	-1.215559	-2.374408
H	-0.127129	0.163353	-1.471712
H	-0.695604	0.561674	2.772795
H	2.764822	-4.081744	0.393936
H	-2.507778	0.039229	-1.776415
H	-3.113145	0.440215	2.445193
H	-4.365518	-1.382788	-1.404483
H	-4.939305	1.665769	1.554440
H	-6.790864	-1.500868	-1.747791
H	-7.364376	1.525188	1.224055
H	-8.311135	-0.054040	-0.432252

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	1.407839
O1	H37	0.962660
O2	C8	1.403039
O2	C12	1.360156
N3	C8	1.443701
N3	N4	1.336877
N3	C13	1.335683
N4	C16	1.305891
N5	C16	1.348525
N5	C13	1.307897
C6	C7	1.545227
C6	C10	1.533389
C6	C11	1.531412
C6	C9	1.530087
C7	C8	1.545973
C7	H26	1.099049
C8	H27	1.093894
C9	H28	1.092522
C9	H30	1.091750
C9	H29	1.089884
C10	H33	1.092655
C10	H32	1.091461
C10	H31	1.089065
C11	H34	1.091729
C11	H35	1.091351
C11	H36	1.089554
C12	C15	1.392427
C12	C14	1.389036
C13	H38	1.078874
C14	C18	1.388404
C14	H39	1.080196
C15	C19	1.381371
C15	H40	1.082498
C16	H41	1.078423
C17	C20	1.475757
C17	C19	1.397063
C17	C18	1.391468
C18	H42	1.082490
C19	H43	1.082587
C20	C21	1.396283
C20	C22	1.396165
C21	C23	1.387018
C21	H44	1.082971
C22	C24	1.387072
C22	H45	1.082908
C23	C25	1.388502
C23	H46	1.082118
C24	C25	1.388509
C24	H47	1.082152
C25	H48	1.081966

Solvation input


CPCM Dielectric	-0.03639847Eh
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	-1090.77464578	Eh
Nuclear Repulsion	2131.73391744	Eh
Electronic Energy	-3222.50856322	Eh
One Electron Energy	-5716.06761553	Eh
Two Electron Energy	2493.55905231	Eh
Potential Energy	-2176.79234697	Eh
Kinetic Energy	1086.01770119	Eh
Virial Ratio	2.00438017
Dispersion correction	-0.024178143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.09472	-19.37785	-0.28312
y	8.84800	-8.07233	0.77567
z	-5.40413	4.90679	-0.49733
μ [Debye]			2.45013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77464578	Eh
Final Single Point Energy	-1090.79882393
CPCM Dielectric	-0.03639847	Eh
Nuclear Repulsion	2131.73391744	Eh
Dispersion correction	-0.024178143	Eh

Report data

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