imibenconazole_cis_CONF11_gas

Title:	imibenconazole_cis_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208918
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_CONF11_gas
Cl	-2.175455	-1.542940	-2.772645
Cl	4.618245	2.638439	2.117300
Cl	-4.320936	3.036558	-0.983926
S	1.517772	-2.999374	-0.418306
N	-1.577268	-1.603013	1.346933
N	0.134104	-0.835985	-0.961648
N	-2.843827	-1.187269	1.258096
N	-1.783564	-0.128109	2.925783
C	-1.031862	-2.551356	0.414083
C	2.716210	-1.938507	-1.278912
C	0.115638	-1.954711	-0.383397
C	3.188079	-0.793497	-0.432619
C	3.905275	-1.026376	0.736712
C	2.923814	0.520349	-0.799462
C	-0.945154	0.044183	-0.960649
C	4.349262	0.021442	1.524642
C	3.364508	1.581306	-0.023275
C	-0.956756	-0.957695	2.347188
C	-2.065670	-0.141496	-1.767406
C	-0.879721	1.201671	-0.188290
C	4.073391	1.324533	1.138245
C	-3.101212	0.777392	-1.787920
C	-1.913593	2.117683	-0.179978
C	-3.022412	1.898556	-0.982532
C	-2.923266	-0.304429	2.221618
H	-1.835594	-2.841459	-0.262374
H	-0.704024	-3.449807	0.941126
H	2.266061	-1.595606	-2.209573
H	3.538229	-2.610265	-1.533127
H	4.116382	-2.042946	1.046875
H	2.356246	0.722353	-1.697699
H	4.906207	-0.170995	2.431060
H	3.153298	2.599426	-0.319685
H	0.079630	-1.120085	2.604602
H	-0.004782	1.366255	0.426617
H	-3.962823	0.608832	-2.417791
H	-1.855609	2.995414	0.447750
H	-3.835843	0.232310	2.426051

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	1.728179
Cl2	C21	1.726778
Cl3	C24	1.726620
S4	C10	1.817233
S4	C11	1.748862
N5	C9	1.437717
N5	C18	1.342379
N5	N7	1.336004
N6	C15	1.392657
N6	C11	1.259469
N7	C25	1.309233
N8	C25	1.351243
N8	C18	1.306368
C9	C11	1.519446
C9	H27	1.092001
C9	H26	1.089834
C10	C12	1.499973
C10	H29	1.091604
C10	H28	1.089195
C12	C13	1.391380
C12	C14	1.389461
C13	C16	1.384153
C13	H30	1.083597
C14	C17	1.386473
C14	H31	1.081558
C15	C19	1.393158
C15	C20	1.393054
C16	C21	1.386886
C16	H32	1.081117
C17	C21	1.384766
C17	H33	1.081220
C18	H34	1.080152
C19	C22	1.384602
C20	C23	1.381318
C20	H35	1.081997
C22	C24	1.382703
C22	H36	1.080520
C23	C24	1.386214
C23	H37	1.080655
C25	H38	1.078276

Total SCF energy

	Value	Units
Total Energy	-2653.51006969	Eh
Nuclear Repulsion	2780.89777649	Eh
Electronic Energy	-5434.40784618	Eh
One Electron Energy	-9177.31588161	Eh
Two Electron Energy	3742.90803543	Eh
Potential Energy	-5300.74361097	Eh
Kinetic Energy	2647.23354127	Eh
Virial Ratio	2.00237098
Dispersion correction	-0.025638988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.17325	-9.18439	0.98886
y	-10.26461	9.08920	-1.17541
z	4.21218	-4.62063	-0.40844
μ [Debye]			4.03998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51006969	Eh
Final Single Point Energy	-2653.53570868
Nuclear Repulsion	2780.89777649	Eh
Dispersion correction	-0.025638988	Eh

Report data

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