bensulfuron_CONF476_gas

Title:	bensulfuron_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427495
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_CONF476_gas
S	1.224432	-2.681975	-0.499833
O	0.139870	-3.197079	-1.310654
O	2.101877	-3.562562	0.225814
O	3.083650	1.089742	-0.550914
O	1.199388	2.025207	0.196477
O	2.216246	-1.032724	1.866608
O	-3.461630	0.005427	-0.533770
O	-3.103396	2.947503	3.043810
N	0.456212	-1.616029	0.532860
N	0.205231	-0.078590	2.248700
N	-1.649263	-0.076071	0.848927
N	-1.451304	1.424554	2.656753
C	2.240140	-1.590111	-1.523767
C	1.386205	-0.595533	-2.246823
C	1.117025	0.693320	-1.769013
C	0.728876	-1.024947	-3.397801
C	0.180318	1.492467	-2.421419
C	-0.164971	-0.208499	-4.067668
C	-0.452017	1.053081	-3.570121
C	1.779900	1.325242	-0.590430
C	1.054539	-0.930975	1.558007
C	-1.018607	0.439776	1.890950
C	-2.812045	0.472271	0.515927
C	-2.617571	1.953148	2.321507
C	-3.367348	1.518364	1.233589
C	3.815217	1.652163	0.536106
C	-2.864866	-1.035601	-1.296897
C	-2.335499	3.425425	4.136653
H	2.742948	-2.266424	-2.218629
H	2.994835	-1.162278	-0.870040
H	0.916185	-2.023645	-3.768962
H	-0.511060	-1.354655	0.303735
H	-0.041229	2.473919	-2.024737
H	-0.649161	-0.565125	-4.966907
H	-1.163336	1.693380	-4.073946
H	0.660642	0.425117	2.994805
H	-4.312456	1.965367	0.966967
H	3.469881	1.257431	1.489790
H	4.848647	1.358340	0.377531
H	3.740518	2.739294	0.541635
H	-3.555981	-1.233964	-2.111477
H	-1.901861	-0.735356	-1.712097
H	-2.733065	-1.947387	-0.712898
H	-2.913435	4.239103	4.566873
H	-2.178181	2.653206	4.890117
H	-1.363360	3.799545	3.814403

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	1.808942
S1	N9	1.671185
S1	O2	1.448806
S1	O3	1.439412
O4	C26	1.425875
O4	C20	1.325438
O5	C20	1.202567
O6	C21	1.206296
O7	C27	1.422051
O7	C23	1.319761
O8	C28	1.418584
O8	C24	1.321548
N9	C21	1.370482
N9	H32	1.027828
N10	C21	1.387422
N10	C22	1.376397
N10	H36	1.008857
N11	C23	1.328017
N11	C22	1.322738
N12	C24	1.323624
N12	C22	1.320405
C13	C14	1.497064
C13	H29	1.092268
C13	H30	1.086262
C14	C15	1.400679
C14	C16	1.393280
C15	C20	1.492577
C15	C17	1.393445
C16	C18	1.383572
C16	H31	1.081778
C17	C19	1.382904
C17	H33	1.081521
C18	C19	1.386194
C18	H34	1.081782
C19	H35	1.081572
C23	C25	1.384814
C24	C25	1.390959
C25	H37	1.078948
C26	H40	1.089708
C26	H38	1.088386
C26	H39	1.086027
C27	H42	1.090833
C27	H43	1.090770
C27	H41	1.086521
C28	H46	1.090351
C28	H45	1.090311
C28	H44	1.086817

Total SCF energy

	Value	Units
Total Energy	-1764.50463811	Eh
Nuclear Repulsion	3142.95171535	Eh
Electronic Energy	-4907.45635346	Eh
One Electron Energy	-8668.66441778	Eh
Two Electron Energy	3761.20806432	Eh
Potential Energy	-3522.70045158	Eh
Kinetic Energy	1758.19581347	Eh
Virial Ratio	2.00358824
Dispersion correction	-0.031561117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76016	1.24152	-0.51864
y	10.80084	-8.91719	1.88365
z	-2.76711	2.08776	-0.67935
μ [Debye]			5.25768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50463811	Eh
Final Single Point Energy	-1764.53619923
Nuclear Repulsion	3142.95171535	Eh
Dispersion correction	-0.031561117	Eh

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