difenoconazole_RR_CONF70_gas

Title:	difenoconazole_RR_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438543
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF70_gas
Cl	0.256466	0.616710	1.968591
Cl	-7.034469	-2.730134	1.018729
O	2.903234	-0.056560	0.894164
O	3.433097	0.367464	-1.223714
O	-2.774573	-0.105960	-2.019420
N	4.130167	2.469770	0.520485
N	5.022771	2.954441	-0.347659
N	5.997850	2.539260	1.628967
C	2.554431	0.726223	-0.206211
C	3.510891	-1.255227	0.439024
C	2.775725	2.203208	0.129646
C	3.699668	-1.006284	-1.066334
C	1.104013	0.496989	-0.629604
C	2.659105	-2.467768	0.751360
C	0.036645	0.420609	0.262296
C	0.798476	0.390557	-1.984501
C	-1.265710	0.209595	-0.165929
C	-0.488144	0.173527	-2.438632
C	-1.524550	0.073803	-1.522193
C	4.731425	2.219852	1.694007
C	6.124352	2.982158	0.359204
C	-3.732380	-0.722872	-1.265105
C	-3.520963	-1.974946	-0.702755
C	-4.956858	-0.090151	-1.124665
C	-4.539156	-2.590621	0.005002
C	-5.979657	-0.711022	-0.425418
C	-5.764919	-1.956654	0.141048
H	4.477783	-1.341919	0.943882
H	2.097894	2.499464	0.930216
H	2.552801	2.814802	-0.742930
H	4.714359	-1.204496	-1.411338
H	3.006661	-1.618140	-1.658626
H	2.496862	-2.569096	1.823610
H	3.153045	-3.376435	0.402828
H	1.685264	-2.404062	0.263715
H	1.598843	0.470824	-2.707158
H	-2.064596	0.163074	0.561759
H	-0.692833	0.084550	-3.496871
H	4.210709	1.819360	2.549280
H	7.054677	3.340300	-0.052907
H	-2.568541	-2.476230	-0.817804
H	-5.112014	0.883518	-1.569785
H	-4.380449	-3.566214	0.442767
H	-6.937457	-0.221509	-0.318201

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	1.731537
Cl2	C27	1.726370
O3	C9	1.394718
O3	C10	1.418874
O4	C9	1.391429
O4	C12	1.408195
O5	C19	1.357242
O5	C22	1.366370
N6	C20	1.342060
N6	N7	1.336159
N6	C11	1.434686
N7	C21	1.309162
N8	C20	1.307702
N8	C21	1.350726
C9	C11	1.530770
C9	C13	1.528242
C10	H28	1.094202
C10	C14	1.514381
C10	C12	1.537437
C11	H30	1.088637
C11	H29	1.090016
C12	H31	1.089914
C12	H32	1.097924
C13	C15	1.393052
C13	C16	1.392992
C14	H35	1.090973
C14	H33	1.089179
C14	H34	1.091388
C15	C17	1.387095
C16	C18	1.381567
C16	H36	1.081325
C17	C19	1.387404
C17	H37	1.081625
C18	C19	1.387063
C18	H38	1.081519
C20	H39	1.078439
C21	H40	1.078706
C22	C23	1.388749
C22	C24	1.385426
C23	H41	1.082418
C23	C25	1.384447
C24	C26	1.385837
C24	H42	1.081775
C25	C27	1.386693
C25	H43	1.081022
C26	C27	1.385134
C26	H44	1.080971

Total SCF energy

	Value	Units
Total Energy	-2044.66865298	Eh
Nuclear Repulsion	2721.00411205	Eh
Electronic Energy	-4765.67276503	Eh
One Electron Energy	-8211.92037968	Eh
Two Electron Energy	3446.24761465	Eh
Potential Energy	-4083.39116588	Eh
Kinetic Energy	2038.72251290	Eh
Virial Ratio	2.00291660
Dispersion correction	-0.024707945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61578	-24.64111	-1.02533
y	-3.35710	2.24495	-1.11215
z	-8.44693	7.78397	-0.66296
μ [Debye]			4.19795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66865298	Eh
Final Single Point Energy	-2044.69336093
Nuclear Repulsion	2721.00411205	Eh
Dispersion correction	-0.024707945	Eh

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