cloransulam-methyl_CONF56_gas

Title:	cloransulam-methyl_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430617
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_CONF56_gas
Cl	4.627320	0.919971	1.698137
S	1.104062	0.641081	1.931662
F	-4.202447	0.443676	-3.135204
O	-4.174663	-0.383133	1.312051
O	0.726579	0.168950	3.235500
O	1.706162	1.922559	1.678927
O	0.691478	-1.582284	-2.537421
O	0.678848	-2.205527	-0.402707
N	-2.277374	0.252961	0.299712
N	2.086920	-0.527114	1.263890
N	-1.509426	0.193701	1.398954
N	-0.297236	0.856421	-0.398606
N	-4.203175	0.046989	-0.942246
C	-0.355351	0.563173	0.911896
C	-1.532139	0.649523	-0.791298
C	2.805939	-0.263765	0.083716
C	2.383892	-0.717752	-1.176433
C	-3.603360	-0.030826	0.201323
C	3.998604	0.455523	0.171083
C	-2.180032	0.737223	-2.037153
C	3.130880	-0.412563	-2.309035
C	4.728363	0.763631	-0.966418
C	-3.500553	0.413297	-2.015751
C	4.289497	0.334883	-2.204903
C	1.170244	-1.566866	-1.301255
C	-5.585625	-0.671101	1.302346
C	-6.417908	0.588975	1.352779
C	-0.426621	-2.424682	-2.785212
H	1.665622	-1.449126	1.310600
H	-1.650961	1.040361	-2.926441
H	2.806928	-0.759520	-3.278935
H	5.645056	1.328592	-0.871590
H	4.862577	0.572984	-3.090243
H	-5.830039	-1.275266	0.428068
H	-5.731921	-1.274840	2.195428
H	-7.469560	0.315463	1.440418
H	-6.159853	1.200487	2.216569
H	-6.306162	1.185595	0.449214
H	-0.190231	-3.471658	-2.594696
H	-0.672367	-2.291558	-3.834993
H	-1.284420	-2.142337	-2.175034

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	1.715485
S2	C14	1.782100
S2	O5	1.437148
S2	O6	1.438258
S2	N10	1.666316
F3	C23	1.321648
O4	C26	1.440081
O4	C18	1.297777
O7	C25	1.325730
O7	C28	1.421682
O8	C25	1.206958
N9	C15	1.379471
N9	C18	1.359579
N9	N11	1.342233
N10	C16	1.406823
N10	H29	1.014781
N11	C14	1.305995
N12	C14	1.344168
N12	C15	1.312250
N13	C18	1.293670
N13	C23	1.334268
C15	C20	1.406987
C16	C17	1.404352
C16	C19	1.395514
C17	C25	1.486444
C17	C21	1.390654
C19	C22	1.386141
C20	H30	1.078259
C20	C23	1.359839
C21	H31	1.079829
C21	C24	1.382719
C22	C24	1.382126
C22	H32	1.080971
C24	H33	1.081175
C26	H34	1.090466
C26	H35	1.087887
C26	C27	1.510970
C27	H38	1.088518
C27	H36	1.090166
C27	H37	1.089345
C28	H41	1.089888
C28	H40	1.086349
C28	H39	1.090108

Total SCF energy

	Value	Units
Total Energy	-2187.67196042	Eh
Nuclear Repulsion	3191.63188799	Eh
Electronic Energy	-5379.30384841	Eh
One Electron Energy	-9352.49063153	Eh
Two Electron Energy	3973.18678312	Eh
Potential Energy	-4368.75147081	Eh
Kinetic Energy	2181.07951039	Eh
Virial Ratio	2.00302256
Dispersion correction	-0.024494731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.28982	19.58578	-1.70404
y	-8.59817	7.62131	-0.97686
z	-9.16517	6.83837	-2.32680
μ [Debye]			7.73977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67196042	Eh
Final Single Point Energy	-2187.69645515
Nuclear Repulsion	3191.63188799	Eh
Dispersion correction	-0.024494731	Eh

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