halosulfuron_CONF6_gas

Title:	halosulfuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426689
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF6_gas
Cl	4.282978	2.398289	-1.218081
S	1.316232	-1.712935	1.073433
O	1.222584	-1.151989	2.396804
O	1.710542	-3.082898	0.873113
O	2.191070	2.825673	0.909883
O	0.486120	1.395782	1.093086
O	0.404439	-2.105845	-1.716246
O	-5.768640	0.689603	-1.631319
O	-3.491887	0.600340	2.413833
N	3.382326	-1.178239	-0.678682
N	-0.167479	-1.442704	0.384934
N	4.113373	-0.205204	-1.200012
N	-1.648477	-1.229439	-1.391565
N	-3.707098	-0.278633	-1.511005
N	-2.554580	-0.322659	0.547935
C	2.407074	-0.699653	0.110903
C	2.513901	0.684621	0.108415
C	3.612147	0.913658	-0.736084
C	3.717305	-2.544141	-1.046869
C	1.615026	1.644600	0.759296
C	-0.401485	-1.634087	-0.951569
C	-2.676747	-0.581818	-0.741912
C	-4.709231	0.352964	-0.917388
C	-3.565705	0.314495	1.129972
C	1.397445	3.862387	1.471450
C	-4.703335	0.687705	0.431468
C	-5.785997	0.365693	-3.012442
C	-2.317697	0.240183	3.133616
H	-0.850147	-0.889535	0.916874
H	2.844054	-3.052562	-1.441984
H	4.482946	-2.468316	-1.811450
H	4.104759	-3.092484	-0.192562
H	-1.802625	-1.379632	-2.377320
H	0.505799	4.054225	0.873922
H	1.092758	3.623921	2.490648
H	2.027399	4.747144	1.478198
H	-5.525330	1.204245	0.902194
H	-4.965865	0.841840	-3.550495
H	-6.733313	0.741736	-3.389388
H	-5.730958	-0.710801	-3.176471
H	-1.430998	0.733102	2.736066
H	-2.158653	-0.838962	3.133568
H	-2.489029	0.572024	4.153833

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	1.698960
S2	C16	1.772890
S2	N11	1.657846
S2	O3	1.440396
S2	O4	1.439586
O5	C25	1.421258
O5	C20	1.322663
O6	C20	1.203227
O7	C21	1.206980
O8	C27	1.418704
O8	C23	1.321125
O9	C28	1.423560
O9	C24	1.317367
N10	C19	1.453775
N10	C16	1.342984
N10	N12	1.324014
N11	C21	1.370265
N11	H29	1.027128
N12	C18	1.310843
N13	C21	1.382869
N13	C22	1.377970
N13	H33	1.008976
N14	C23	1.324978
N14	C22	1.321003
N15	C24	1.329325
N15	C22	1.321285
C16	C17	1.388392
C17	C20	1.467372
C17	C18	1.404201
C19	H32	1.086573
C19	H30	1.084977
C19	H31	1.084684
C23	C26	1.389784
C24	C26	1.386144
C25	H34	1.090355
C25	H35	1.090167
C25	H36	1.086132
C26	H37	1.078922
C27	H38	1.090336
C27	H40	1.090309
C27	H39	1.086694
C28	H42	1.090802
C28	H41	1.089610
C28	H43	1.086423

Total SCF energy

	Value	Units
Total Energy	-2218.06549347	Eh
Nuclear Repulsion	3249.93072981	Eh
Electronic Energy	-5467.99622328	Eh
One Electron Energy	-9510.38120407	Eh
Two Electron Energy	4042.38498079	Eh
Potential Energy	-4429.36138111	Eh
Kinetic Energy	2211.29588764	Eh
Virial Ratio	2.00306137
Dispersion correction	-0.024924586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74422	20.25645	-1.48778
y	0.65406	0.38346	1.03752
z	2.21756	-2.59829	-0.38073
μ [Debye]			4.71082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06549347	Eh
Final Single Point Energy	-2218.09041806
Nuclear Repulsion	3249.93072981	Eh
Dispersion correction	-0.024924586	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License