difenoconazole_RS_CONF2_gas

Title:	difenoconazole_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210001
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF2_gas
Cl	1.526888	0.463752	-2.577065
Cl	-6.747633	-1.121803	-0.719353
O	3.996473	0.327859	-0.964867
O	3.905517	-0.112653	1.208081
O	-1.998740	2.016052	0.664106
N	2.089709	-2.322130	0.651371
N	0.782552	-2.455778	0.402058
N	1.257619	-3.150308	2.480495
C	3.178588	-0.218549	0.012396
C	4.628129	1.447732	-0.373254
C	2.974103	-1.704701	-0.299401
C	4.735800	1.027942	1.104020
C	1.834384	0.490424	0.141287
C	5.949312	1.712560	-1.053775
C	1.019185	0.776539	-0.953160
C	1.322908	0.761293	1.405381
C	-0.252611	1.297741	-0.792975
C	0.048978	1.270096	1.590740
C	-0.739081	1.525671	0.484579
C	2.353336	-2.733812	1.900750
C	0.326409	-2.957839	1.522972
C	-3.060996	1.233096	0.321102
C	-2.966878	-0.135542	0.100117
C	-4.290987	1.871935	0.225561
C	-4.107338	-0.856137	-0.222036
C	-5.426115	1.147605	-0.089610
C	-5.331049	-0.216971	-0.316456
H	3.979996	2.328891	-0.466711
H	3.941994	-2.207733	-0.281232
H	2.540999	-1.828338	-1.289555
H	5.755254	0.745817	1.381354
H	4.402966	1.823294	1.777111
H	6.610366	0.848875	-0.976787
H	5.808098	1.945626	-2.108300
H	6.447249	2.564641	-0.590486
H	1.922533	0.532065	2.274671
H	-0.868755	1.504004	-1.658003
H	-0.336263	1.448751	2.585316
H	3.341783	-2.713379	2.332057
H	-0.716342	-3.201068	1.654760
H	-2.019125	-0.654251	0.171231
H	-4.355268	2.937476	0.401675
H	-4.034725	-1.920529	-0.397060
H	-6.382278	1.646683	-0.163271

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	C15	1.729932
Cl2	C27	1.728513
O3	C10	1.415313
O3	C9	1.386557
O4	C12	1.414622
O4	C9	1.403318
O5	C19	1.363614
O5	C22	1.363473
N6	C11	1.437824
N6	C20	1.341614
N6	N7	1.337415
N7	C21	1.310183
N8	C21	1.349462
N8	C20	1.307734
C9	C11	1.532214
C9	C13	1.525169
C10	C12	1.539531
C10	C14	1.509559
C10	H28	1.097840
C11	H29	1.090956
C11	H30	1.087782
C12	H32	1.093807
C12	H31	1.093524
C13	C15	1.394355
C13	C16	1.390292
C14	H33	1.090354
C14	H35	1.090238
C14	H34	1.089167
C15	C17	1.383754
C16	C18	1.384246
C16	H36	1.080630
C17	C19	1.385911
C17	H37	1.081874
C18	C19	1.382009
C18	H38	1.081439
C20	H39	1.078643
C21	H40	1.078823
C22	C23	1.389555
C22	C24	1.389288
C23	C25	1.386971
C23	H41	1.082752
C24	C26	1.382932
C24	H42	1.081908
C25	C27	1.383805
C25	H43	1.081127
C26	C27	1.386566
C26	H44	1.081089

Total SCF energy

	Value	Units
Total Energy	-2044.66877448	Eh
Nuclear Repulsion	2798.02469424	Eh
Electronic Energy	-4842.69346872	Eh
One Electron Energy	-8366.41837612	Eh
Two Electron Energy	3523.72490740	Eh
Potential Energy	-4083.39158316	Eh
Kinetic Energy	2038.72280868	Eh
Virial Ratio	2.00291652
Dispersion correction	-0.026168777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.89577	-29.05278	1.84300
y	7.09879	-5.91214	1.18665
z	8.54190	-8.50560	0.03631
μ [Debye]			5.57233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66877448	Eh
Final Single Point Energy	-2044.69494326
Nuclear Repulsion	2798.02469424	Eh
Dispersion correction	-0.026168777	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License