diclosulam_CONF51_gas

Title:	diclosulam_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430484
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF51_gas
Cl	-4.757981	-0.978703	-0.303869
Cl	-0.267324	1.307416	1.620724
S	-1.275422	-2.047152	-0.094136
F	4.035047	2.621646	-1.992879
O	3.936543	-0.912206	0.830269
O	-0.915219	-3.195201	0.694290
O	-2.039458	-2.102419	-1.308519
N	2.098663	-0.393345	-0.347919
N	-2.052920	-1.008535	0.962880
N	1.325489	-1.361411	0.165270
N	0.179875	-0.139237	-1.364818
N	3.997687	0.880274	-0.601530
C	0.208956	-1.147021	-0.481146
C	1.394258	0.350418	-1.272681
C	3.393324	-0.114151	-0.039046
C	-2.500940	0.249695	0.528000
C	2.050119	1.427857	-1.893292
C	-3.733601	0.381044	-0.115277
C	-1.759127	1.411711	0.751434
C	3.333812	1.620821	-1.491461
C	5.312660	-0.699958	1.196062
C	-4.169889	1.615762	-0.570410
C	-2.194509	2.652042	0.324997
C	-3.397427	2.742641	-0.354515
C	5.468256	0.399614	2.220738
H	-1.654554	-1.047866	1.893528
H	1.550746	2.047192	-2.620851
H	5.622368	-1.660715	1.601974
H	5.901289	-0.494172	0.301187
H	-5.120168	1.689109	-1.079329
H	-1.595460	3.530688	0.516352
H	-3.742794	3.704822	-0.706766
H	4.859329	0.209116	3.103647
H	6.510365	0.441451	2.538278
H	5.208292	1.374134	1.811832

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	C18	1.712844
Cl2	C19	1.729745
S3	C13	1.778592
S3	O7	1.435803
S3	O6	1.438533
S3	N9	1.673473
F4	C20	1.320909
O5	C21	1.439636
O5	C15	1.299110
N8	C14	1.380056
N8	C15	1.359963
N8	N10	1.341012
N9	C16	1.404630
N9	H26	1.013088
N10	C13	1.307847
N11	C13	1.340653
N11	C14	1.312622
N12	C20	1.334585
N12	C15	1.292488
C14	C17	1.405769
C16	C18	1.396607
C16	C19	1.396600
C17	C20	1.358886
C17	H27	1.078096
C18	C22	1.386370
C19	C23	1.381965
C21	H28	1.087997
C21	H29	1.090703
C21	C25	1.511036
C22	H30	1.080467
C22	C24	1.383172
C23	H31	1.080507
C23	C24	1.384542
C24	H32	1.081273
C25	H34	1.090217
C25	H35	1.088336
C25	H33	1.089316

Total SCF energy

	Value	Units
Total Energy	-2419.37408419	Eh
Nuclear Repulsion	2853.88010156	Eh
Electronic Energy	-5273.25418574	Eh
One Electron Energy	-9002.77282964	Eh
Two Electron Energy	3729.51864390	Eh
Potential Energy	-4832.39214131	Eh
Kinetic Energy	2413.01805712	Eh
Virial Ratio	2.00263406
Dispersion correction	-0.020568281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40571	-17.82141	1.58431
y	6.14796	-4.03108	2.11688
z	7.18791	-6.46205	0.72586
μ [Debye]			6.96938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37408419	Eh
Final Single Point Energy	-2419.39465247
Nuclear Repulsion	2853.88010156	Eh
Dispersion correction	-0.020568281	Eh

Report data

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