dimethomorph_Z_CONF4_gas

Title:	dimethomorph_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399206
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_gas
Cl	-6.721288	0.310117	-0.398793
O	3.697658	-2.791711	-2.081758
O	1.333263	-2.503288	2.115927
O	2.985676	2.141934	1.830138
O	2.811546	3.665615	-0.236133
N	1.933792	-2.059561	-0.017494
C	1.653545	-1.686223	-1.386772
C	3.346206	-2.245353	0.250789
C	2.321623	-2.678045	-2.328389
C	3.945335	-3.205953	-0.761693
C	1.032697	-2.134579	0.994434
C	-0.842123	-0.556881	0.371343
C	-0.387423	-1.773424	0.708529
C	0.061645	0.600088	0.211136
C	-2.287997	-0.335912	0.159916
C	1.072635	0.836413	1.151157
C	-0.045755	1.447505	-0.878758
C	1.984361	1.860242	0.981876
C	-2.896821	0.848617	0.573333
C	-3.084047	-1.305947	-0.447278
C	1.884554	2.699660	-0.148499
C	0.862514	2.486527	-1.059057
C	-4.256533	1.050216	0.410790
C	-4.444310	-1.117327	-0.619850
C	-5.025497	0.062948	-0.185117
C	3.154656	1.315933	2.955248
C	2.744796	4.561290	-1.314317
H	2.021858	-0.672647	-1.581678
H	0.580727	-1.687026	-1.566881
H	3.473386	-2.630951	1.259892
H	3.853304	-1.273964	0.189784
H	1.825507	-3.655718	-2.228803
H	2.203295	-2.346624	-3.361413
H	5.028114	-3.254386	-0.636486
H	3.539954	-4.213533	-0.586895
H	-1.096511	-2.560180	0.941380
H	1.118055	0.211550	2.032598
H	-0.826951	1.295670	-1.612292
H	-2.301264	1.621068	1.041943
H	-2.630364	-2.218970	-0.811140
H	0.758791	3.122450	-1.927561
H	-4.717090	1.968260	0.748426
H	-5.046068	-1.877427	-1.098316
H	2.301045	1.366645	3.638265
H	4.037031	1.681643	3.475067
H	3.314534	0.268187	2.680908
H	1.805889	5.124106	-1.327762
H	2.864579	4.058416	-2.279388
H	3.566608	5.261640	-1.184774

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	1.726979
O2	C9	1.402576
O2	C10	1.405529
O3	C11	1.218209
O4	C26	1.405953
O4	C18	1.342211
O5	C21	1.341664
O5	C27	1.403271
N6	C7	1.446666
N6	C8	1.449623
N6	C11	1.357055
C7	C9	1.522065
C7	H28	1.095892
C7	H29	1.087832
C8	H30	1.087727
C8	H31	1.097482
C8	C10	1.518824
C9	H33	1.091320
C9	H32	1.100860
C10	H34	1.091070
C10	H35	1.100048
C11	C13	1.492955
C12	C15	1.477863
C12	C13	1.341799
C12	C14	1.476835
C13	H36	1.084440
C14	C16	1.400568
C14	C17	1.384745
C15	C20	1.394040
C15	C19	1.394521
C16	H37	1.081413
C16	C18	1.381349
C17	C22	1.391771
C17	H38	1.082309
C18	C21	1.411500
C19	H39	1.082111
C19	C23	1.384153
C20	H40	1.082513
C20	C24	1.384079
C21	C22	1.385318
C22	H41	1.081414
C23	H42	1.081164
C23	C25	1.386041
C24	C25	1.385576
C24	H43	1.081108
C26	H46	1.094804
C26	H45	1.087447
C26	H44	1.094411
C27	H47	1.094755
C27	H49	1.087496
C27	H48	1.094802

Total SCF energy

	Value	Units
Total Energy	-1629.40622950	Eh
Nuclear Repulsion	2626.29474236	Eh
Electronic Energy	-4255.70097186	Eh
One Electron Energy	-7448.81996322	Eh
Two Electron Energy	3193.11899136	Eh
Potential Energy	-3253.16883835	Eh
Kinetic Energy	1623.76260885	Eh
Virial Ratio	2.00347564
Dispersion correction	-0.027151961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.40642	-33.00268	0.40373
y	-0.74129	1.40251	0.66122
z	-3.53122	2.55521	-0.97601
μ [Debye]			3.16737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4062295	Eh
Final Single Point Energy	-1629.43338146
Nuclear Repulsion	2626.29474236	Eh
Dispersion correction	-0.027151961	Eh

Report data

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