cloransulam-methyl_CONF54_gas

Title:	cloransulam-methyl_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430618
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF54_gas
Cl	4.664989	0.802459	1.660283
S	1.128799	0.730991	1.912673
F	-4.246901	0.648661	-3.084759
O	-4.195719	-0.047358	1.384395
O	0.733128	0.322372	3.231998
O	1.799497	1.966756	1.610270
O	0.554891	-1.596873	-2.468629
O	0.531355	-2.157862	-0.317590
N	-2.284106	0.458461	0.328263
N	2.042795	-0.510504	1.283884
N	-1.505079	0.392623	1.418463
N	-0.288974	0.956364	-0.410029
N	-4.233624	0.303124	-0.883574
C	-0.342327	0.697912	0.907955
C	-1.537125	0.795099	-0.781888
C	2.768342	-0.326555	0.093320
C	2.311092	-0.794030	-1.149174
C	-3.622158	0.229960	0.253901
C	4.001192	0.324724	0.152299
C	-2.198578	0.881565	-2.020677
C	3.067196	-0.570729	-2.294651
C	4.739954	0.552556	-0.997978
C	-3.531411	0.615736	-1.974117
C	4.268732	0.109715	-2.219736
C	1.048666	-1.573645	-1.238305
C	-5.608177	-0.323538	1.396048
C	-5.908275	-1.745243	0.981202
C	-0.606408	-2.389356	-2.678396
H	1.574777	-1.407013	1.366661
H	-1.669364	1.137830	-2.924444
H	2.716746	-0.929618	-3.250871
H	5.688345	1.066252	-0.926055
H	4.849602	0.285071	-3.114564
H	-5.897093	-0.146745	2.429876
H	-6.127692	0.394732	0.760897
H	-5.366142	-2.460937	1.598014
H	-6.974082	-1.934644	1.109768
H	-5.665400	-1.921504	-0.065132
H	-0.425070	-3.437999	-2.442659
H	-0.848974	-2.288841	-3.732430
H	-1.445962	-2.036258	-2.079753

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	1.715480
S2	C14	1.781787
S2	O6	1.438193
S2	O5	1.436713
S2	N10	1.664955
F3	C23	1.321566
O4	C18	1.297649
O4	C26	1.439253
O7	C25	1.325915
O7	C28	1.421495
O8	C25	1.206912
N9	C18	1.359458
N9	C15	1.379761
N9	N11	1.341549
N10	C16	1.406307
N10	H29	1.014703
N11	C14	1.306067
N12	C14	1.344145
N12	C15	1.312313
N13	C18	1.293481
N13	C23	1.334209
C15	C20	1.406981
C16	C17	1.404066
C16	C19	1.395551
C17	C25	1.486426
C17	C21	1.390566
C19	C22	1.385934
C20	H30	1.078209
C20	C23	1.359881
C21	H31	1.079802
C21	C24	1.382861
C22	H32	1.080973
C22	C24	1.382335
C24	H33	1.081146
C26	H34	1.087901
C26	C27	1.511093
C26	H35	1.090516
C27	H37	1.090113
C27	H38	1.088518
C27	H36	1.089304
C28	H39	1.090003
C28	H41	1.089909
C28	H40	1.086245

Total SCF energy

	Value	Units
Total Energy	-2187.67195109	Eh
Nuclear Repulsion	3196.32626239	Eh
Electronic Energy	-5383.99821348	Eh
One Electron Energy	-9361.85685209	Eh
Two Electron Energy	3977.85863861	Eh
Potential Energy	-4368.76167308	Eh
Kinetic Energy	2181.08972199	Eh
Virial Ratio	2.00301786
Dispersion correction	-0.024547823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55581	18.84099	-1.71482
y	-14.69558	13.50995	-1.18563
z	-9.72093	7.42546	-2.29547
μ [Debye]			7.88182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67195109	Eh
Final Single Point Energy	-2187.69649892
Nuclear Repulsion	3196.32626239	Eh
Dispersion correction	-0.024547823	Eh

Report data

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