bensulfuron_CONF497_water

Title:	bensulfuron_CONF497_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427384
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_CONF497_water
S	0.504879	-2.681568	-1.170463
O	-0.700848	-3.129572	-1.845375
O	1.383493	-3.654326	-0.554461
O	0.583705	2.139475	-0.595154
O	0.200700	0.979606	-2.454350
O	1.744023	-1.614052	1.430245
O	-3.846758	0.438968	-0.564196
O	-2.822977	3.115440	3.089518
N	-0.033716	-1.608559	-0.016131
N	0.037049	-0.204030	1.827591
N	-1.917541	0.096125	0.610421
N	-1.382173	1.456798	2.461349
C	1.440812	-1.663173	-2.321928
C	2.432372	-0.803758	-1.604198
C	2.149463	0.493352	-1.142844
C	3.663985	-1.372098	-1.302817
C	3.105141	1.168588	-0.383977
C	4.612239	-0.685585	-0.563098
C	4.327913	0.586502	-0.095620
C	0.881803	1.201072	-1.478626
C	0.665962	-1.184502	1.089743
C	-1.139624	0.477396	1.610022
C	-3.049476	0.771851	0.436426
C	-2.517713	2.116943	2.279401
C	-3.419146	1.817121	1.263602
C	-0.502771	3.016006	-0.902384
C	-3.436053	-0.596532	-1.455815
C	-1.911252	3.470170	4.127671
H	0.711218	-1.113243	-2.907961
H	1.937341	-2.380069	-2.979027
H	3.885547	-2.369722	-1.658514
H	-0.956719	-1.171804	-0.167519
H	2.908267	2.168528	-0.025410
H	5.566437	-1.147396	-0.348870
H	5.057314	1.132663	0.486518
H	0.575468	0.116584	2.621665
H	-4.336094	2.369834	1.122452
H	-1.431322	2.474907	-1.077479
H	-0.615331	3.664997	-0.039201
H	-0.275595	3.621638	-1.780176
H	-4.232350	-0.685893	-2.188940
H	-2.511256	-0.335129	-1.972460
H	-3.321511	-1.550858	-0.941936
H	-2.368637	4.309749	4.643148
H	-1.765390	2.652801	4.832743
H	-0.946133	3.778442	3.727203

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	1.799714
S1	N9	1.665508
S1	O2	1.452581
S1	O3	1.448337
O4	C26	1.429380
O4	C20	1.322870
O5	C20	1.210366
O6	C21	1.209409
O7	C27	1.426858
O7	C23	1.322011
O8	C28	1.426477
O8	C24	1.321541
N9	C21	1.375620
N9	H32	1.032283
N10	C21	1.378868
N10	C22	1.377039
N10	H36	1.011554
N11	C23	1.329721
N11	C22	1.322772
N12	C24	1.326027
N12	C22	1.320158
C13	C14	1.495634
C13	H30	1.091907
C13	H29	1.085433
C14	C15	1.405482
C14	C16	1.389500
C15	C20	1.490161
C15	C17	1.394684
C16	C18	1.384800
C16	H31	1.082065
C17	C19	1.384610
C17	H33	1.080375
C18	C19	1.384768
C18	H34	1.081507
C19	H35	1.081297
C23	C25	1.383281
C24	C25	1.390799
C25	H37	1.079911
C26	H40	1.090375
C26	H38	1.088877
C26	H39	1.085792
C27	H42	1.091102
C27	H43	1.089922
C27	H41	1.086069
C28	H46	1.089431
C28	H45	1.089263
C28	H44	1.086191

Solvation input


CPCM Dielectric	-0.05258051Eh
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	-1764.52897773	Eh
Nuclear Repulsion	3147.30251195	Eh
Electronic Energy	-4911.83148967	Eh
One Electron Energy	-8678.23498625	Eh
Two Electron Energy	3766.40349657	Eh
Potential Energy	-3522.65347214	Eh
Kinetic Energy	1758.12449441	Eh
Virial Ratio	2.00364279
Dispersion correction	-0.031880123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08274	1.84313	-0.23962
y	14.44747	-10.54976	3.89771
z	1.17778	-0.45271	0.72506
μ [Debye]			10.09554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52897773	Eh
Final Single Point Energy	-1764.56085785
CPCM Dielectric	-0.05258051	Eh
Nuclear Repulsion	3147.30251195	Eh
Dispersion correction	-0.031880123	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License