dimethomorph_Z_CONF4_water

Title:	dimethomorph_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399188
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF4_water
Cl	-6.744897	0.339241	-0.420875
O	3.765321	-2.608395	-2.030320
O	1.257298	-2.555455	2.143642
O	3.028129	2.072259	1.776924
O	2.829675	3.603610	-0.284356
N	1.903344	-2.079862	0.030364
C	1.654040	-1.633822	-1.328407
C	3.320107	-2.229700	0.323466
C	2.382187	-2.535143	-2.308394
C	3.987338	-3.099230	-0.723683
C	0.986067	-2.153407	1.009619
C	-0.876582	-0.564256	0.390004
C	-0.426447	-1.785636	0.716408
C	0.031057	0.589065	0.230495
C	-2.321560	-0.339176	0.172387
C	1.062015	0.809851	1.151399
C	-0.079343	1.431762	-0.864772
C	1.991866	1.811819	0.951599
C	-2.924036	0.850100	0.583986
C	-3.117820	-1.307268	-0.439426
C	1.884077	2.649385	-0.176668
C	0.841722	2.454489	-1.068256
C	-4.281709	1.063189	0.411258
C	-4.476152	-1.107629	-0.623175
C	-5.048256	0.079012	-0.192739
C	3.217483	1.217665	2.889867
C	2.761693	4.487921	-1.387982
H	1.996957	-0.600806	-1.447221
H	0.591051	-1.664759	-1.554219
H	3.459984	-2.676278	1.304162
H	3.784732	-1.237015	0.338080
H	1.932727	-3.536928	-2.292715
H	2.269928	-2.133378	-3.315954
H	5.064673	-3.107623	-0.555008
H	3.623994	-4.131366	-0.634009
H	-1.135587	-2.582750	0.913121
H	1.113830	0.197809	2.041385
H	-0.867478	1.285779	-1.591801
H	-2.332968	1.621460	1.060110
H	-2.672843	-2.226149	-0.798859
H	0.734299	3.086630	-1.939056
H	-4.732744	1.987002	0.746810
H	-5.075318	-1.866851	-1.106893
H	2.386645	1.277774	3.597302
H	4.123752	1.554831	3.387311
H	3.348336	0.174884	2.585375
H	1.832476	5.062856	-1.392935
H	2.858647	3.959731	-2.339546
H	3.597326	5.175627	-1.282936

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.731576
O2	C9	1.412710
O2	C10	1.413333
O3	C11	1.233376
O4	C26	1.415919
O4	C18	1.350123
O5	C21	1.347701
O5	C27	1.415845
N6	C7	1.451676
N6	C8	1.454503
N6	C11	1.343781
C7	C9	1.517548
C7	H28	1.094911
C7	H29	1.087149
C8	H30	1.086629
C8	H31	1.096136
C8	C10	1.515850
C9	H33	1.090502
C9	H32	1.098104
C10	H35	1.097891
C10	H34	1.090492
C11	C13	1.488766
C12	C15	1.478506
C12	C13	1.341987
C12	C14	1.476279
C13	H36	1.084881
C14	C16	1.399888
C14	C17	1.386339
C15	C20	1.394829
C15	C19	1.395266
C16	H37	1.081367
C16	C18	1.381478
C17	C22	1.391308
C17	H38	1.082146
C18	C21	1.409298
C19	H39	1.082151
C19	C23	1.385106
C20	H40	1.082377
C20	C24	1.385166
C21	C22	1.385430
C22	H41	1.081404
C23	H42	1.081415
C23	C25	1.386005
C24	C25	1.385891
C24	H43	1.081388
C26	H46	1.094180
C26	H45	1.087407
C26	H44	1.092872
C27	H47	1.092712
C27	H49	1.087316
C27	H48	1.092638

Solvation input


CPCM Dielectric	-0.04692731Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.42774680	Eh
Nuclear Repulsion	2630.57155400	Eh
Electronic Energy	-4259.99930080	Eh
One Electron Energy	-7457.86804977	Eh
Two Electron Energy	3197.86874896	Eh
Potential Energy	-3253.11735076	Eh
Kinetic Energy	1623.68960396	Eh
Virial Ratio	2.00353401
Dispersion correction	-0.027439974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.79815	-33.52107	0.27707
y	-0.76431	1.42437	0.66006
z	-3.59824	1.75422	-1.84402
μ [Debye]			5.02792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4277468	Eh
Final Single Point Energy	-1629.45518678
CPCM Dielectric	-0.04692731	Eh
Nuclear Repulsion	2630.571554	Eh
Dispersion correction	-0.027439974	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License