bensulfuron_CONF523_water

Title:	bensulfuron_CONF523_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427370
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF523_water
S	0.571408	-0.296321	-1.523690
O	0.914588	1.084214	-1.221315
O	0.226382	-0.653102	-2.886315
O	3.690679	2.242093	-0.164826
O	3.195141	0.426683	1.030701
O	-1.146752	-2.731471	-1.205519
O	-5.895870	-0.346436	3.036974
O	-2.241335	2.400067	2.223949
N	-0.699039	-0.614464	-0.502854
N	-2.556594	-1.761038	0.268016
N	-4.224020	-1.066131	1.653694
N	-2.379463	0.343262	1.237638
C	1.896704	-1.368424	-0.959780
C	3.156039	-0.936754	-1.648435
C	3.893815	0.183747	-1.242044
C	3.540978	-1.616837	-2.797509
C	5.000631	0.585208	-1.984313
C	4.654971	-1.222507	-3.522654
C	5.386213	-0.118860	-3.114654
C	3.542340	0.938957	-0.007436
C	-1.439967	-1.763473	-0.533706
C	-3.068609	-0.775005	1.086598
C	-4.735316	-0.130183	2.442012
C	-2.900330	1.269040	2.036575
C	-4.110216	1.088355	2.682257
C	3.404624	3.072448	0.962717
C	-6.571512	-1.582296	2.814177
C	-0.987040	2.585497	1.569911
H	1.617648	-2.385782	-1.231381
H	1.935852	-1.294413	0.123926
H	2.963666	-2.471478	-3.125326
H	-1.014022	0.131832	0.136978
H	5.580559	1.443877	-1.675052
H	4.943299	-1.772722	-4.407859
H	6.254535	0.200188	-3.674539
H	-3.102924	-2.611016	0.223997
H	-4.538178	1.839601	3.329395
H	2.368292	2.960808	1.282782
H	4.068559	2.854744	1.798539
H	3.567982	4.092677	0.629708
H	-5.986057	-2.430810	3.166307
H	-7.490860	-1.519791	3.389448
H	-6.816920	-1.724025	1.762335
H	-0.630342	3.559690	1.892174
H	-0.263086	1.826176	1.867380
H	-1.096751	2.592385	0.485459

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.795497
S1	N9	1.660529
S1	O2	1.454331
S1	O3	1.450201
O4	C26	1.429220
O4	C20	1.320962
O5	C20	1.208594
O6	C21	1.214219
O7	C27	1.426002
O7	C23	1.321980
O8	C28	1.426677
O8	C24	1.322348
N9	C21	1.367533
N9	H32	1.032258
N10	C22	1.380035
N10	C21	1.374634
N10	H36	1.011374
N11	C23	1.326223
N11	C22	1.319593
N12	C24	1.329161
N12	C22	1.322216
C13	C14	1.498836
C13	H29	1.089338
C13	H30	1.086936
C14	C15	1.401781
C14	C16	1.389627
C15	C20	1.489340
C15	C17	1.391825
C16	C18	1.386475
C16	H31	1.082203
C17	C19	1.386382
C17	H33	1.081328
C18	C19	1.385358
C18	H34	1.081415
C19	H35	1.081317
C23	C25	1.390432
C24	C25	1.383249
C25	H37	1.079958
C26	H38	1.090362
C26	H39	1.089405
C26	H40	1.085563
C27	H41	1.089371
C27	H43	1.089350
C27	H42	1.086298
C28	H45	1.090489
C28	H46	1.090009
C28	H44	1.086342

Solvation input


CPCM Dielectric	-0.05237030Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53105303	Eh
Nuclear Repulsion	2929.33970749	Eh
Electronic Energy	-4693.87076052	Eh
One Electron Energy	-8242.84529220	Eh
Two Electron Energy	3548.97453169	Eh
Potential Energy	-3522.65763481	Eh
Kinetic Energy	1758.12658178	Eh
Virial Ratio	2.00364278
Dispersion correction	-0.024639548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51623	-2.79907	-0.28283
y	5.25303	-4.69403	0.55901
z	6.47108	-4.48399	1.98709
μ [Debye]			5.29586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53105303	Eh
Final Single Point Energy	-1764.55569258
CPCM Dielectric	-0.0523703	Eh
Nuclear Repulsion	2929.33970749	Eh
Dispersion correction	-0.024639548	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License