bitertanol_RS_CONF5_water

Title:	bitertanol_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210397
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_CONF5_water
O	3.972520	0.300414	1.342133
O	1.356765	0.479467	0.556154
N	2.203871	-1.626283	0.074762
N	2.246253	-2.562262	-0.877700
N	2.163626	-3.507342	1.154285
C	3.932298	1.730964	-0.676855
C	3.656337	0.353694	-0.027827
C	2.249484	-0.211915	-0.260772
C	3.086657	2.868723	-0.100271
C	5.411879	2.055189	-0.445327
C	3.689896	1.636156	-2.184654
C	0.014628	0.371110	0.352921
C	2.159611	-2.201791	1.278250
C	-0.784746	1.095633	1.231778
C	-0.575189	-0.387680	-0.649940
C	2.222704	-3.668244	-0.181064
C	-2.778409	0.312354	0.100139
C	-2.159917	1.063408	1.103086
C	-1.958443	-0.406641	-0.765197
C	-4.247793	0.278532	-0.035075
C	-4.849571	0.209758	-1.293436
C	-5.071935	0.311964	1.091746
C	-6.230018	0.171783	-1.420767
C	-6.452579	0.277274	0.964417
C	-7.038319	0.205636	-0.292375
H	4.334031	-0.353339	-0.518084
H	1.988790	-0.147800	-1.319962
H	3.429736	3.819152	-0.513278
H	2.029070	2.777890	-0.344506
H	3.175808	2.953645	0.985361
H	5.675854	2.985533	-0.951001
H	6.062756	1.271562	-0.840173
H	5.645270	2.181633	0.611954
H	4.039741	2.544301	-2.677937
H	2.633734	1.529352	-2.438887
H	4.228319	0.795995	-2.629598
H	3.442951	0.952269	1.815181
H	2.109576	-1.655660	2.205540
H	-0.324631	1.692050	2.009131
H	0.002778	-0.980256	-1.345594
H	2.241596	-4.635095	-0.658342
H	-2.757216	1.652153	1.787581
H	-2.395926	-1.020852	-1.541664
H	-4.236480	0.204856	-2.185986
H	-4.633362	0.345726	2.081218
H	-6.674441	0.123528	-2.406235
H	-7.071870	0.297812	1.851620
H	-8.115349	0.176863	-0.391570

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	1.406983
O1	H37	0.963915
O2	C8	1.393673
O2	C12	1.361755
N3	C8	1.454338
N3	N4	1.336053
N3	C13	1.334748
N4	C16	1.307307
N5	C16	1.346305
N5	C13	1.311429
C6	C7	1.547341
C6	C10	1.532282
C6	C9	1.530377
C6	C11	1.530100
C7	C8	1.534084
C7	H26	1.095225
C8	H27	1.092683
C9	H30	1.092592
C9	H28	1.091601
C9	H29	1.089216
C10	H32	1.092527
C10	H31	1.091297
C10	H33	1.090093
C11	H36	1.092586
C11	H35	1.091568
C11	H34	1.091076
C12	C14	1.391518
C12	C15	1.389020
C13	H38	1.077325
C14	C18	1.381555
C14	H39	1.082449
C15	C19	1.388177
C15	H40	1.081262
C16	H41	1.078403
C17	C20	1.475980
C17	C18	1.397325
C17	C19	1.392158
C18	H42	1.082553
C19	H43	1.082380
C20	C21	1.396545
C20	C22	1.396443
C21	C23	1.386827
C21	H44	1.082844
C22	C24	1.386937
C22	H45	1.082839
C23	C25	1.388440
C23	H46	1.082122
C24	C25	1.388434
C24	H47	1.082161
C25	H48	1.081971

Solvation input


CPCM Dielectric	-0.03290320Eh
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	-1090.77651895	Eh
Nuclear Repulsion	2139.40189976	Eh
Electronic Energy	-3230.17841872	Eh
One Electron Energy	-5731.18192865	Eh
Two Electron Energy	2501.00350994	Eh
Potential Energy	-2176.80203393	Eh
Kinetic Energy	1086.02551498	Eh
Virial Ratio	2.00437467
Dispersion correction	-0.024240399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.77291	-14.13488	-0.36197
y	16.70611	-14.74664	1.95947
z	-7.00744	6.46102	-0.54642
μ [Debye]			5.25183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77651895	Eh
Final Single Point Energy	-1090.80075935
CPCM Dielectric	-0.0329032	Eh
Nuclear Repulsion	2139.40189976	Eh
Dispersion correction	-0.024240399	Eh

Report data

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