imibenconazole_cis_CONF176_gas

Title:	imibenconazole_cis_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208884
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_CONF176_gas
Cl	-1.533593	0.514234	3.338901
Cl	2.088084	1.786393	-3.742958
Cl	-0.127205	4.971960	0.715295
S	0.822655	-1.429325	2.146751
N	-1.754587	-3.402885	-0.218785
N	-1.325784	-0.801676	0.595754
N	-1.082338	-3.773519	-1.314139
N	-3.249535	-3.461991	-1.791606
C	-1.056565	-3.138856	1.003056
C	2.055657	-1.998096	0.910988
C	-0.629785	-1.693419	1.137671
C	2.117914	-1.080125	-0.268692
C	1.570236	-1.458201	-1.488089
C	2.674133	0.190066	-0.146797
C	-1.034610	0.556319	0.676143
C	1.577110	-0.588274	-2.569712
C	2.685255	1.067735	-1.214063
C	-3.043097	-3.204442	-0.526582
C	-1.091411	1.288519	1.860793
C	-0.731053	1.233051	-0.500790
C	2.129216	0.671870	-2.421915
C	-0.825227	2.648134	1.875717
C	-0.436601	2.582133	-0.500468
C	-0.484449	3.283280	0.694187
C	-2.020106	-3.802151	-2.229342
H	-0.201822	-3.809630	1.057395
H	-1.697199	-3.380307	1.854770
H	1.841941	-3.023914	0.607191
H	2.997520	-2.016966	1.461506
H	1.109634	-2.432926	-1.598685
H	3.083462	0.510565	0.803350
H	1.141344	-0.887854	-3.512930
H	3.106349	2.057480	-1.105971
H	-3.778802	-2.879146	0.192378
H	-0.709164	0.673721	-1.425701
H	-0.876373	3.199195	2.803855
H	-0.171986	3.079672	-1.422981
H	-1.811007	-4.086258	-3.248822

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	1.726223
Cl2	C21	1.728875
Cl3	C24	1.726183
S4	C10	1.836002
S4	C11	1.788175
N5	C9	1.431727
N5	C18	1.339543
N5	N7	1.337568
N6	C15	1.391185
N6	C11	1.254310
N7	C25	1.310658
N8	C25	1.348635
N8	C18	1.307377
C9	C11	1.513126
C9	H27	1.092761
C9	H26	1.087877
C10	C12	1.496059
C10	H29	1.091115
C10	H28	1.090995
C12	C14	1.391985
C12	C13	1.389180
C13	C16	1.388066
C13	H30	1.083732
C14	C17	1.381841
C14	H31	1.083074
C15	C19	1.393822
C15	C20	1.391145
C16	C21	1.383701
C16	H32	1.081342
C17	C21	1.387370
C17	H33	1.081018
C18	H34	1.078880
C19	C22	1.385507
C20	C23	1.380842
C20	H35	1.081106
C22	C24	1.384035
C22	H36	1.080613
C23	C24	1.386036
C23	H37	1.081016
C25	H38	1.078786

Total SCF energy

	Value	Units
Total Energy	-2653.50676004	Eh
Nuclear Repulsion	2828.96149162	Eh
Electronic Energy	-5482.46825166	Eh
One Electron Energy	-9273.43258835	Eh
Two Electron Energy	3790.96433670	Eh
Potential Energy	-5300.74852798	Eh
Kinetic Energy	2647.24176795	Eh
Virial Ratio	2.00236661
Dispersion correction	-0.026546650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.47778	-2.66907	0.80871
y	-21.92274	21.15933	-0.76341
z	-3.68295	4.57918	0.89623
μ [Debye]			3.63044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50676004	Eh
Final Single Point Energy	-2653.53330669
Nuclear Repulsion	2828.96149162	Eh
Dispersion correction	-0.026546650	Eh

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