cloransulam-methyl_CONF155_gas

Title:	cloransulam-methyl_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430677
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_CONF155_gas
Cl	0.911642	1.879455	1.610398
S	1.273713	0.153310	-1.936734
F	-4.736152	3.298365	0.832491
O	-2.988018	-0.863466	1.148984
O	1.688016	1.088308	-2.946327
O	1.208438	-1.271964	-2.133073
O	3.972458	-1.610412	-1.246685
O	3.152784	-3.575612	-0.579142
N	-1.999036	0.650295	-0.172977
N	2.245044	0.446314	-0.616513
N	-0.996151	-0.149441	-0.557045
N	-0.778580	1.912919	-1.477110
N	-3.899887	1.237952	0.980664
C	-0.315828	0.664555	-1.323784
C	-1.863874	1.902459	-0.735987
C	2.109612	-0.310860	0.557042
C	2.545772	-1.638324	0.632249
C	-3.014250	0.346657	0.679064
C	1.504096	0.253913	1.683050
C	-2.831495	2.872625	-0.419151
C	2.341545	-2.359246	1.803611
C	1.352145	-0.451851	2.861245
C	-3.794607	2.456629	0.445906
C	1.767358	-1.770277	2.914400
C	3.230048	-2.382461	-0.474068
C	-4.028442	-1.288248	2.046987
C	-5.255070	-1.755324	1.298567
C	4.573372	-2.236933	-2.372783
H	2.442169	1.432720	-0.499644
H	-2.786655	3.868716	-0.829128
H	2.655046	-3.392836	1.839452
H	0.895557	0.023606	3.718044
H	1.639725	-2.337826	3.825755
H	-3.573789	-2.105594	2.603158
H	-4.267596	-0.482850	2.742122
H	-5.973147	-2.161876	2.011018
H	-5.741282	-0.937495	0.769452
H	-5.009309	-2.542583	0.587121
H	5.084124	-1.445817	-2.914265
H	3.821256	-2.692051	-3.016820
H	5.292584	-2.999319	-2.072796

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	1.731666
S2	N10	1.665028
S2	O5	1.437062
S2	O6	1.440214
S2	C14	1.778685
F3	C23	1.320786
O4	C18	1.298426
O4	C26	1.438517
O7	C28	1.421873
O7	C25	1.320670
O8	C25	1.200258
N9	C18	1.359717
N9	C15	1.379552
N9	N11	1.338979
N10	C16	1.403170
N10	H29	1.012676
N11	C14	1.308938
N12	C14	1.340172
N12	C15	1.314243
N13	C18	1.292177
N13	C23	1.334999
C15	C20	1.406377
C16	C19	1.397681
C16	C17	1.399304
C17	C21	1.390513
C17	C25	1.498636
C19	C22	1.381787
C20	C23	1.359765
C20	H30	1.078095
C21	H31	1.080683
C21	C24	1.382182
C22	C24	1.383284
C22	H32	1.081035
C24	H33	1.081189
C26	H34	1.088159
C26	H35	1.090446
C26	C27	1.510930
C27	H36	1.090186
C27	H38	1.089188
C27	H37	1.088673
C28	H40	1.089768
C28	H41	1.090179
C28	H39	1.086248

Total SCF energy

	Value	Units
Total Energy	-2187.66979019	Eh
Nuclear Repulsion	3220.86455201	Eh
Electronic Energy	-5408.53434220	Eh
One Electron Energy	-9410.72214664	Eh
Two Electron Energy	4002.18780444	Eh
Potential Energy	-4368.75501782	Eh
Kinetic Energy	2181.08522763	Eh
Virial Ratio	2.00301894
Dispersion correction	-0.024412380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83695	0.66000	-1.17695
y	-20.62677	20.73903	0.11226
z	4.85403	-2.70404	2.14998
μ [Debye]			6.23660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66979019	Eh
Final Single Point Energy	-2187.69420257
Nuclear Repulsion	3220.86455201	Eh
Dispersion correction	-0.024412380	Eh

Report data

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