difenoconazole_RS_CONF75_gas

Title:	difenoconazole_RS_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209963
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_CONF75_gas
Cl	0.286330	0.190516	2.160922
Cl	-7.709171	0.713879	0.586304
O	3.438300	-0.367859	-1.027190
O	3.014197	0.329752	1.069037
O	-2.460753	1.624161	-1.842715
N	3.634253	-2.478482	0.776437
N	4.068270	-2.460420	2.040455
N	5.656315	-3.271809	0.679117
C	2.506145	-0.430763	0.012589
C	4.334560	0.705818	-0.774235
C	2.367780	-1.912050	0.405823
C	4.312640	0.766625	0.744783
C	1.155880	0.122064	-0.428362
C	5.683839	0.411129	-1.382930
C	0.121011	0.422789	0.455593
C	0.906011	0.321852	-1.782755
C	-1.098015	0.916235	0.015618
C	-0.303905	0.803052	-2.247812
C	-1.309262	1.104484	-1.342718
C	4.598530	-2.959415	-0.023219
C	5.280100	-2.947029	1.935516
C	-3.655979	1.379321	-1.230417
C	-4.528762	2.445464	-1.078381
C	-4.032021	0.104417	-0.826631
C	-5.782328	2.240765	-0.525054
C	-5.280493	-0.097578	-0.263029
C	-6.151719	0.970526	-0.113968
H	3.924282	1.633397	-1.196757
H	1.960986	-2.470510	-0.438561
H	1.686058	-2.022847	1.245975
H	5.074805	0.112514	1.186336
H	4.457009	1.776306	1.132035
H	6.371745	1.230992	-1.174322
H	6.111847	-0.503982	-0.971937
H	5.617288	0.307020	-2.465336
H	1.682240	0.090006	-2.498032
H	-1.867238	1.154946	0.737744
H	-0.469438	0.949970	-3.306498
H	4.482009	-3.065030	-1.090241
H	5.915112	-3.080609	2.797228
H	-4.229222	3.433869	-1.400448
H	-3.360145	-0.734809	-0.951996
H	-6.465034	3.070903	-0.408921
H	-5.576223	-1.088512	0.052020

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	1.728996
Cl2	C27	1.726819
O3	C10	1.421285
O3	C9	1.397859
O4	C12	1.407818
O4	C9	1.397348
O5	C22	1.365072
O5	C19	1.358673
N6	C11	1.436020
N6	C20	1.341856
N6	N7	1.336577
N7	C21	1.310089
N8	C21	1.351132
N8	C20	1.307584
C9	C11	1.538827
C9	C13	1.524228
C10	C12	1.520393
C10	C14	1.509273
C10	H28	1.098752
C11	H29	1.091029
C11	H30	1.087601
C12	H31	1.097144
C12	H32	1.090991
C13	C15	1.393831
C13	C16	1.391665
C14	H34	1.090658
C14	H33	1.090370
C14	H35	1.089436
C15	C17	1.386756
C16	C18	1.382653
C16	H36	1.080697
C17	C19	1.387494
C17	H37	1.081736
C18	C19	1.385929
C18	H38	1.081574
C20	H39	1.078549
C21	H40	1.078717
C22	C24	1.389184
C22	C23	1.386191
C23	C25	1.385460
C23	H41	1.081848
C24	C26	1.384605
C24	H42	1.082328
C25	C27	1.385261
C25	H43	1.081066
C26	C27	1.386398
C26	H44	1.081047

Total SCF energy

	Value	Units
Total Energy	-2044.66950048	Eh
Nuclear Repulsion	2704.49353852	Eh
Electronic Energy	-4749.16303900	Eh
One Electron Energy	-8179.14974666	Eh
Two Electron Energy	3429.98670767	Eh
Potential Energy	-4083.37743759	Eh
Kinetic Energy	2038.70793711	Eh
Virial Ratio	2.00292419
Dispersion correction	-0.024658730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.75417	-33.84591	-0.09175
y	-0.34978	1.16580	0.81602
z	-12.14298	10.90462	-1.23837
μ [Debye]			3.77682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66950048	Eh
Final Single Point Energy	-2044.69415921
Nuclear Repulsion	2704.49353852	Eh
Dispersion correction	-0.024658730	Eh

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