imibenconazole_cis_CONF30_gas

Title:	imibenconazole_cis_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208868
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF30_gas
Cl	0.330886	1.342662	1.111248
Cl	4.782523	2.271317	0.917763
Cl	-3.057298	4.684473	-1.363011
S	0.314694	-2.933563	-0.117369
N	-2.245866	-2.710296	1.245052
N	-0.452129	-0.601666	-1.048280
N	-3.052241	-3.357601	0.398590
N	-2.662767	-4.602929	2.222674
C	-1.721441	-1.418842	0.908226
C	1.685040	-2.422473	-1.197397
C	-0.674441	-1.490453	-0.182951
C	2.461560	-1.253278	-0.667228
C	2.582576	-0.088941	-1.414817
C	3.076978	-1.310247	0.578400
C	-1.105741	0.622468	-1.066590
C	3.300649	0.996361	-0.939690
C	3.794031	-0.233189	1.070505
C	-2.019845	-3.472030	2.328300
C	-0.808888	1.635518	-0.151507
C	-2.016981	0.909773	-2.081543
C	3.899657	0.918255	0.305526
C	-1.402080	2.885024	-0.240112
C	-2.627094	2.146328	-2.174843
C	-2.313097	3.132127	-1.251743
C	-3.276996	-4.484916	1.025304
H	-1.261561	-0.985626	1.798554
H	-2.538562	-0.765738	0.601047
H	1.290826	-2.221097	-2.192455
H	2.309093	-3.316193	-1.265614
H	2.095085	-0.018184	-2.378165
H	2.986358	-2.203687	1.184379
H	3.379791	1.899746	-1.528109
H	4.268289	-0.287144	2.040628
H	-1.390779	-3.160452	3.148164
H	-2.243385	0.138033	-2.804921
H	-1.152366	3.653786	0.477383
H	-3.338381	2.343878	-2.964251
H	-3.909952	-5.251496	0.607161

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	C19	1.726094
Cl2	C21	1.727734
Cl3	C24	1.725107
S4	C10	1.818109
S4	C11	1.750787
N5	C9	1.433990
N5	C18	1.343410
N5	N7	1.336317
N6	C15	1.387821
N6	C11	1.260222
N7	C25	1.309246
N8	C25	1.350888
N8	C18	1.305158
C9	C11	1.513937
C9	H26	1.091719
C9	H27	1.090225
C10	C12	1.500360
C10	H29	1.092168
C10	H28	1.089081
C12	C14	1.390530
C12	C13	1.388962
C13	C16	1.385372
C13	H30	1.081986
C14	C17	1.384336
C14	H31	1.083355
C15	C19	1.397057
C15	C20	1.393927
C16	C21	1.384007
C16	H32	1.081020
C17	C21	1.386425
C17	H33	1.081189
C18	H34	1.079343
C19	C22	1.385999
C20	C23	1.382031
C20	H35	1.081720
C22	C24	1.383622
C22	H36	1.080810
C23	C24	1.386545
C23	H37	1.080796
C25	H38	1.078481

Total SCF energy

	Value	Units
Total Energy	-2653.51198921	Eh
Nuclear Repulsion	2752.11386457	Eh
Electronic Energy	-5405.62585378	Eh
One Electron Energy	-9119.67919965	Eh
Two Electron Energy	3714.05334587	Eh
Potential Energy	-5300.75115589	Eh
Kinetic Energy	2647.23916668	Eh
Virial Ratio	2.00236957
Dispersion correction	-0.023654443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34493	2.49893	0.15400
y	-20.59774	20.55997	-0.03777
z	-3.83239	3.48941	-0.34298
μ [Debye]			0.96046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51198921	Eh
Final Single Point Energy	-2653.53564365
Nuclear Repulsion	2752.11386457	Eh
Dispersion correction	-0.023654443	Eh

Report data

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