triasulfuron_CONF7_gas

Title:	triasulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428813
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF7_gas
Cl	0.722729	-1.754099	1.626629
S	-1.720177	1.171585	-1.530846
O	-1.786466	-1.417558	-0.159950
O	-1.602649	0.146866	-2.543669
O	-2.065130	2.523506	-1.892151
O	-0.682022	2.602688	0.912836
O	3.203941	-1.317694	-2.138457
N	-0.225254	1.147078	-0.779377
N	1.370169	1.665887	0.831959
N	3.420130	0.757302	1.225254
N	2.236623	0.167101	-0.718437
N	4.338379	-0.793973	-0.292205
C	-2.829980	0.667289	-0.244729
C	-2.761977	-0.620036	0.300060
C	-3.779320	1.576066	0.191300
C	-3.694563	-0.981247	1.267634
C	-4.698859	1.209665	1.159560
C	-4.653216	-0.069301	1.684558
C	-1.545003	-2.668339	0.428869
C	0.076296	1.863644	0.342904
C	-0.850591	-2.579237	1.771227
C	2.368611	0.831972	0.423334
C	4.372382	-0.077251	0.821437
C	3.249330	-0.627577	-1.023926
C	5.556312	-0.243871	1.711548
C	2.071866	-1.168400	-2.986039
H	-3.789630	2.572288	-0.226381
H	-3.695680	-1.969281	1.706328
H	0.482560	0.514549	-1.159367
H	-5.437635	1.920093	1.501981
H	-5.368681	-0.370874	2.438171
H	-2.466349	-3.252593	0.540021
H	-0.911030	-3.203169	-0.277506
H	1.554210	2.146175	1.700741
H	-0.667857	-3.584430	2.149356
H	-1.436273	-2.035293	2.510087
H	5.778489	0.680012	2.240183
H	5.336258	-1.005730	2.462388
H	6.422698	-0.575053	1.145554
H	1.954754	-0.139372	-3.327371
H	2.260291	-1.810449	-3.841473
H	1.149023	-1.482832	-2.496333

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	C21	1.782441
S2	C13	1.772025
S2	N8	1.673350
S2	O4	1.445570
S2	O5	1.441258
O3	C19	1.403376
O3	C14	1.341370
O6	C20	1.202520
O7	C26	1.422068
O7	C24	1.311679
N8	C20	1.365252
N8	H29	1.022490
N9	C20	1.397279
N9	C22	1.363552
N9	H34	1.009619
N10	C23	1.329034
N10	C22	1.324516
N11	C22	1.327824
N11	C24	1.323031
N12	C23	1.324781
N12	C24	1.322547
C13	C14	1.399509
C13	C15	1.384646
C14	C16	1.391542
C15	C17	1.384677
C15	H27	1.080288
C16	C18	1.387259
C16	H28	1.081048
C17	C18	1.383279
C17	H30	1.080625
C18	H31	1.082021
C19	C21	1.513959
C19	H32	1.096625
C19	H33	1.089463
C21	H35	1.089397
C21	H36	1.088491
C23	C25	1.490554
C25	H38	1.092068
C25	H37	1.087372
C25	H39	1.086580
C26	H42	1.091017
C26	H40	1.090468
C26	H41	1.086047

Total SCF energy

	Value	Units
Total Energy	-2051.57099868	Eh
Nuclear Repulsion	2947.98268001	Eh
Electronic Energy	-4999.55367869	Eh
One Electron Energy	-8678.88294949	Eh
Two Electron Energy	3679.32927080	Eh
Potential Energy	-4096.86751711	Eh
Kinetic Energy	2045.29651843	Eh
Virial Ratio	2.00306776
Dispersion correction	-0.025569305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35259	-0.58971	-0.23713
y	-8.87568	6.89138	-1.98430
z	4.52370	-3.00081	1.52289
μ [Debye]			6.38637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57099868	Eh
Final Single Point Energy	-2051.59656799
Nuclear Repulsion	2947.98268001	Eh
Dispersion correction	-0.025569305	Eh

Report data

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