tribenuron_CONF10_gas

Title:	tribenuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426018
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF10_gas
S	1.639375	-0.279384	-1.616132
O	2.113627	-1.205104	-2.612792
O	1.578854	1.142421	-1.888114
O	2.309448	2.664357	1.284207
O	0.528196	-2.779766	-0.519744
O	0.486951	1.437187	0.881779
O	-3.070833	2.311781	-0.903505
N	0.076576	-0.668838	-1.179442
N	-1.556763	-1.970857	-0.090354
N	-3.532581	-1.219723	0.804895
N	-2.270205	0.214392	-0.547618
N	-4.290144	0.969980	0.387388
C	2.606699	-0.539415	-0.140096
C	2.629318	0.390795	0.899850
C	3.437558	-1.647487	-0.121711
C	3.514352	0.188847	1.951614
C	-0.249473	-1.863223	-0.603749
C	4.294286	-1.847481	0.948948
C	4.335574	-0.927603	1.981406
C	1.678173	1.538657	0.990324
C	-2.472680	-0.953402	0.058197
C	-1.905764	-3.265305	0.491898
C	-4.406847	-0.226084	0.936548
C	-3.197697	1.133755	-0.343655
C	-5.594861	-0.480064	1.801792
C	1.504911	3.827954	1.439953
C	-1.920678	2.574995	-1.698185
H	-0.604150	0.096285	-1.123126
H	3.415088	-2.349535	-0.941769
H	3.555073	0.903353	2.762213
H	4.933690	-2.719244	0.966176
H	5.010216	-1.073561	2.814085
H	-1.241770	-4.019940	0.089418
H	-1.809715	-3.248975	1.576437
H	-2.931937	-3.513864	0.242380
H	-5.309641	-0.366671	2.849657
H	-6.388722	0.230467	1.589188
H	-5.955012	-1.498667	1.675302
H	2.189684	4.630134	1.699395
H	0.989737	4.076220	0.511853
H	0.765933	3.705417	2.232023
H	-2.046302	3.589982	-2.064547
H	-1.851432	1.894907	-2.547976
H	-1.003199	2.510802	-1.113292

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	1.783820
S1	N8	1.668746
S1	O3	1.448850
S1	O2	1.440557
O4	C26	1.423199
O4	C20	1.323660
O5	C17	1.204939
O6	C20	1.200453
O7	C27	1.422552
O7	C24	1.310447
N8	C17	1.365389
N8	H28	1.025657
N9	C22	1.461648
N9	C17	1.408605
N9	C21	1.377021
N10	C23	1.330035
N10	C21	1.323584
N11	C21	1.331071
N11	C24	1.321768
N12	C24	1.324646
N12	C23	1.321274
C13	C14	1.395453
C13	C15	1.385095
C14	C20	1.493469
C14	C16	1.389344
C15	C18	1.385746
C15	H29	1.079755
C16	C19	1.386273
C16	H30	1.081318
C18	C19	1.383420
C18	H31	1.081252
C19	H32	1.081573
C22	H34	1.088906
C22	H35	1.084929
C22	H33	1.082752
C23	C25	1.491486
C25	H36	1.091893
C25	H38	1.087778
C25	H37	1.086402
C26	H41	1.090174
C26	H40	1.090142
C26	H39	1.086148
C27	H43	1.090623
C27	H44	1.089949
C27	H42	1.086371

Total SCF energy

	Value	Units
Total Energy	-1705.31179919	Eh
Nuclear Repulsion	2902.99586366	Eh
Electronic Energy	-4608.30766284	Eh
One Electron Energy	-8108.31965207	Eh
Two Electron Energy	3500.01198922	Eh
Potential Energy	-3404.56814721	Eh
Kinetic Energy	1699.25634802	Eh
Virial Ratio	2.00356359
Dispersion correction	-0.024917819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.67407	7.69375	0.01968
y	3.18733	-2.70841	0.47892
z	10.76221	-8.93018	1.83203
μ [Debye]			4.81338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31179919	Eh
Final Single Point Energy	-1705.33671701
Nuclear Repulsion	2902.99586366	Eh
Dispersion correction	-0.024917819	Eh

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