simeconazole_CONF11_gas

Title:	simeconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206702
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF11_gas
Si	-2.491641	0.416131	-0.244519
F	1.022336	-5.274597	0.444646
O	0.068006	0.769592	1.484379
N	1.794987	2.303328	-0.375902
N	1.347727	3.106467	0.594855
N	1.983016	4.318172	-1.172758
C	-0.696680	0.742424	-0.802384
C	0.390200	0.321453	0.192515
C	1.781595	0.867135	-0.214178
C	-3.535354	0.508990	-1.817241
C	-3.063136	1.775505	0.928970
C	-2.737033	-1.268842	0.555020
C	0.543543	-1.191357	0.261123
C	0.617396	-1.959180	-0.898039
C	0.658246	-1.842037	1.485498
C	0.779389	-3.334413	-0.848686
C	0.818002	-3.217931	1.554975
C	2.165252	3.045105	-1.424964
C	0.872710	-3.946880	0.385195
C	1.477715	4.304496	0.072898
H	-0.635441	1.822061	-0.984040
H	-0.534416	0.282794	-1.781136
H	2.096697	0.433550	-1.162893
H	2.515468	0.583056	0.543073
H	-4.597835	0.394703	-1.595741
H	-3.267702	-0.276365	-2.526400
H	-3.414900	1.465541	-2.329195
H	-2.551763	1.718578	1.889169
H	-4.134843	1.699135	1.121075
H	-2.880658	2.768445	0.513757
H	-3.798471	-1.439126	0.747504
H	-2.213091	-1.344653	1.507088
H	-2.383742	-2.083859	-0.077818
H	0.242983	1.722461	1.528754
H	0.541055	-1.492145	-1.871954
H	0.609390	-1.273379	2.402243
H	0.828431	-3.922373	-1.755137
H	0.895605	-3.718279	2.510932
H	2.560039	2.622299	-2.336036
H	1.198315	5.194829	0.613805

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.907765
Si1	C10	1.889819
Si1	C11	1.884564
Si1	C12	1.881120
F2	C19	1.337443
O3	C8	1.404831
O3	H34	0.969817
N4	C9	1.445332
N4	C18	1.337109
N4	N5	1.336953
N5	C20	1.313244
N6	C20	1.344312
N6	C18	1.310541
C7	C8	1.532432
C7	H21	1.096524
C7	H22	1.093410
C8	C9	1.548918
C8	C13	1.522109
C9	H24	1.092108
C9	H23	1.089654
C10	H27	1.091602
C10	H26	1.091479
C10	H25	1.091325
C11	H30	1.091618
C11	H29	1.091464
C11	H28	1.089369
C12	H31	1.092107
C12	H33	1.090665
C12	H32	1.089356
C13	C14	1.392359
C13	C15	1.391271
C14	C16	1.385620
C14	H35	1.082802
C15	C17	1.386879
C15	H36	1.079898
C16	C19	1.380684
C16	H37	1.081552
C17	C19	1.379400
C17	H38	1.081769
C18	H39	1.079201
C20	H40	1.078581

Total SCF energy

	Value	Units
Total Energy	-1174.47690773	Eh
Nuclear Repulsion	1752.47427412	Eh
Electronic Energy	-2926.95118185	Eh
One Electron Energy	-5089.36604548	Eh
Two Electron Energy	2162.41486364	Eh
Potential Energy	-2344.51595108	Eh
Kinetic Energy	1170.03904335	Eh
Virial Ratio	2.00379292
Dispersion correction	-0.021467710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.78062	19.03802	0.25740
y	9.59389	-9.71881	-0.12492
z	-3.36143	2.85661	-0.50482
μ [Debye]			1.47491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47690773	Eh
Final Single Point Energy	-1174.49837544
Nuclear Repulsion	1752.47427412	Eh
Dispersion correction	-0.021467710	Eh

Report data

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