simeconazole_CONF9_gas

Title:	simeconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434207
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF9_gas
Si	-3.129523	-0.215865	-0.070222
F	1.999183	-3.968144	0.500096
O	-0.715308	1.701944	0.962837
N	1.765269	2.069438	-0.609463
N	1.961679	2.530892	0.629814
N	3.909381	1.921798	-0.283005
C	-1.818473	0.865120	-0.939721
C	-0.464961	1.048406	-0.250786
C	0.429182	1.941990	-1.140184
C	-2.689720	-2.044877	-0.186710
C	-4.718532	0.076756	-1.049451
C	-3.412922	0.261138	1.726133
C	0.222563	-0.296554	-0.041448
C	0.559885	-1.100175	-1.128531
C	0.508155	-0.768849	1.233098
C	1.158135	-2.336884	-0.959021
C	1.106562	-2.006356	1.425436
C	2.938203	1.700562	-1.134045
C	1.423705	-2.774049	0.324707
C	3.261437	2.423480	0.782648
H	-2.259883	1.854729	-1.104382
H	-1.674435	0.433494	-1.936290
H	-0.022116	2.932967	-1.223194
H	0.517526	1.531758	-2.145592
H	-2.477050	-2.346917	-1.213417
H	-3.523258	-2.656905	0.164099
H	-1.818374	-2.303649	0.414878
H	-5.539611	-0.526724	-0.658560
H	-4.601326	-0.184561	-2.102804
H	-5.035644	1.120115	-1.005715
H	-2.545014	0.039603	2.344988
H	-4.262564	-0.289012	2.133900
H	-3.622295	1.324969	1.833629
H	0.113352	2.092325	1.282935
H	0.342588	-0.773274	-2.138820
H	0.247006	-0.175924	2.097880
H	1.411387	-2.956425	-1.808717
H	1.323067	-2.368651	2.421476
H	3.035718	1.284547	-2.124811
H	3.754533	2.721929	1.694190

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	C12	1.880090
Si1	C10	1.884750
Si1	C11	1.889303
Si1	C7	1.908772
F2	C19	1.337086
O3	C8	1.400952
O3	H34	0.970329
N4	N5	1.336908
N4	C18	1.336798
N4	C9	1.443273
N5	C20	1.313113
N6	C20	1.344296
N6	C18	1.310115
C7	C8	1.529778
C7	H22	1.095535
C7	H21	1.096030
C8	C13	1.524936
C8	C9	1.545643
C9	H24	1.089468
C9	H23	1.092060
C10	H25	1.091139
C10	H26	1.091985
C10	H27	1.090007
C11	H29	1.091593
C11	H28	1.091400
C11	H30	1.091362
C12	H33	1.089554
C12	H31	1.088726
C12	H32	1.091252
C13	C14	1.393321
C13	C15	1.388918
C14	C16	1.384228
C14	H35	1.083866
C15	H36	1.080559
C15	C17	1.387987
C16	C19	1.381882
C16	H37	1.081643
C17	C19	1.378962
C17	H38	1.081771
C18	H39	1.078979
C20	H40	1.078482

Total SCF energy

	Value	Units
Total Energy	-1174.47686738	Eh
Nuclear Repulsion	1781.62633806	Eh
Electronic Energy	-2956.10320544	Eh
One Electron Energy	-5147.76269445	Eh
Two Electron Energy	2191.65948901	Eh
Potential Energy	-2344.52498449	Eh
Kinetic Energy	1170.04811711	Eh
Virial Ratio	2.00378510
Dispersion correction	-0.022509698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.67929	26.13854	-0.54075
y	4.35219	-4.11654	0.23565
z	-3.33604	2.44596	-0.89008
μ [Debye]			2.71412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47686738	Eh
Final Single Point Energy	-1174.49937708
Nuclear Repulsion	1781.62633806	Eh
Dispersion correction	-0.022509698	Eh

Report data

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