dimethomorph_E_CONF2_gas

Title:	dimethomorph_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399228
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_E_CONF2_gas
Cl	-3.489832	-4.020181	0.275793
O	-4.424605	1.282450	1.601758
O	-1.750842	2.510781	-2.283860
O	4.908430	1.813244	0.810610
O	5.875704	-0.455897	0.099758
N	-2.381392	2.080913	-0.157219
C	-2.101956	1.848064	1.244650
C	-3.759575	2.457792	-0.408985
C	-3.103658	0.855358	1.813572
C	-4.688939	1.439955	0.231257
C	-1.470871	2.129077	-1.162384
C	0.370360	0.485559	-0.559865
C	-0.063774	1.712805	-0.881879
C	1.809557	0.206576	-0.378583
C	-0.565253	-0.647083	-0.380683
C	2.668107	1.177634	0.157198
C	2.346507	-1.014574	-0.748994
C	4.021368	0.941800	0.302163
C	-0.460190	-1.479048	0.733970
C	-1.573711	-0.906814	-1.306356
C	4.555818	-0.306147	-0.086325
C	3.707334	-1.266705	-0.607354
C	-1.355142	-2.514161	0.944095
C	-2.472405	-1.943387	-1.111982
C	-2.364438	-2.736381	0.019205
C	4.454334	3.083106	1.195100
C	6.458319	-1.688320	-0.233872
H	-2.180815	2.796600	1.791177
H	-1.088936	1.476873	1.378801
H	-3.930004	2.509796	-1.482041
H	-3.952412	3.454145	0.006642
H	-2.933816	-0.131997	1.362923
H	-2.961031	0.761275	2.891590
H	-5.725071	1.769341	0.136965
H	-4.589022	0.479414	-0.295573
H	0.664973	2.480961	-1.116099
H	2.245292	2.118658	0.483213
H	1.713396	-1.782711	-1.172125
H	0.329982	-1.310267	1.454545
H	-1.653258	-0.303197	-2.201246
H	4.089781	-2.229284	-0.917665
H	-1.269253	-3.142897	1.819527
H	-3.247881	-2.136353	-1.840390
H	3.716982	3.033643	2.003265
H	4.017936	3.637830	0.358112
H	5.325038	3.626445	1.554903
H	7.515121	-1.607230	0.009432
H	6.362266	-1.916601	-1.300382
H	6.030757	-2.516897	0.340095

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	1.726410
O2	C10	1.404619
O2	C9	1.404341
O3	C11	1.217288
O4	C26	1.402350
O4	C18	1.343433
O5	C21	1.341324
O5	C27	1.403430
N6	C11	1.357102
N6	C8	1.450797
N6	C7	1.448289
C7	H28	1.097557
C7	H29	1.087193
C7	C9	1.520705
C8	H31	1.096655
C8	H30	1.087750
C8	C10	1.519743
C9	H32	1.098545
C9	H33	1.091475
C10	H34	1.091309
C10	H35	1.100078
C11	C13	1.493950
C12	C15	1.479985
C12	C14	1.477154
C12	C13	1.341006
C13	H36	1.084433
C14	C16	1.402542
C14	C17	1.384459
C15	C19	1.394867
C15	C20	1.393312
C16	C18	1.381285
C16	H37	1.081936
C17	C22	1.391216
C17	H38	1.081621
C18	C21	1.412066
C19	H39	1.082630
C19	C23	1.384395
C20	H40	1.082363
C20	C24	1.385610
C21	C22	1.383498
C22	H41	1.081257
C23	H42	1.081234
C23	C25	1.386896
C24	C25	1.385670
C24	H43	1.081285
C26	H45	1.094857
C26	H46	1.087567
C26	H44	1.095110
C27	H48	1.094889
C27	H47	1.087475
C27	H49	1.094891

Total SCF energy

	Value	Units
Total Energy	-1629.40515440	Eh
Nuclear Repulsion	2626.37654992	Eh
Electronic Energy	-4255.78170432	Eh
One Electron Energy	-7448.90221262	Eh
Two Electron Energy	3193.12050831	Eh
Potential Energy	-3253.16225881	Eh
Kinetic Energy	1623.75710441	Eh
Virial Ratio	2.00347838
Dispersion correction	-0.027743554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58440	-11.50659	1.07781
y	15.75596	-15.99769	-0.24173
z	4.48215	-3.56070	0.92145
μ [Debye]			3.65629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4051544	Eh
Final Single Point Energy	-1629.43289795
Nuclear Repulsion	2626.37654992	Eh
Dispersion correction	-0.027743554	Eh

Report data

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