triasulfuron_CONF61_gas

Title:	triasulfuron_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428814
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_CONF61_gas
Cl	0.529609	-1.963358	1.316686
S	-1.613572	1.431908	-1.306858
O	-1.995298	-1.289169	-0.312149
O	-1.530658	0.534193	-2.435926
O	-1.809944	2.846775	-1.502408
O	-0.545731	2.530430	1.293563
O	3.180345	-1.256332	-2.107736
N	-0.173924	1.170526	-0.495964
N	1.487307	1.576466	1.084067
N	3.637767	0.841558	1.216465
N	2.277882	0.151718	-0.572574
N	4.497936	-0.607998	-0.429956
C	-2.832814	0.880827	-0.148059
C	-2.899456	-0.463228	0.235122
C	-3.720490	1.813084	0.361249
C	-3.884134	-0.847678	1.139363
C	-4.702880	1.419479	1.254103
C	-4.777383	0.091407	1.634317
C	-1.843022	-2.601503	0.160830
C	0.178996	1.813616	0.655883
C	-1.100239	-2.670037	1.477330
C	2.494882	0.829973	0.548599
C	4.606909	0.105506	0.679872
C	3.310262	-0.548887	-1.011573
C	5.921042	0.100413	1.383731
C	1.919170	-1.263095	-2.766100
H	-3.631337	2.847742	0.062963
H	-3.979644	-1.874556	1.463743
H	0.497580	0.530624	-0.925352
H	-5.395152	2.146906	1.652898
H	-5.538795	-0.229477	2.332790
H	-2.804500	-3.119266	0.257865
H	-1.277422	-3.125034	-0.609334
H	1.726705	2.051471	1.942073
H	-0.987556	-3.710657	1.780720
H	-1.614159	-2.132053	2.272893
H	6.406180	1.070581	1.263348
H	5.779999	-0.053632	2.452272
H	6.573748	-0.667853	0.979803
H	1.628969	-0.268066	-3.104645
H	2.042708	-1.911382	-3.628353
H	1.131858	-1.659491	-2.123477

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	1.783706
S2	C13	1.770044
S2	N8	1.672859
S2	O4	1.444840
S2	O5	1.441753
O3	C19	1.403253
O3	C14	1.341337
O6	C20	1.202367
O7	C26	1.422692
O7	C24	1.311080
N8	C20	1.365602
N8	H29	1.022138
N9	C20	1.396875
N9	C22	1.363519
N9	H34	1.009512
N10	C23	1.330015
N10	C22	1.323769
N11	C22	1.328212
N11	C24	1.322640
N12	C23	1.323889
N12	C24	1.323761
C13	C14	1.399197
C13	C15	1.384365
C14	C16	1.391059
C15	C17	1.384631
C15	H27	1.080481
C16	C18	1.387355
C16	H28	1.081121
C17	C18	1.383434
C17	H30	1.080476
C18	H31	1.081933
C19	C21	1.513141
C19	H32	1.096328
C19	H33	1.089560
C21	H35	1.089786
C21	H36	1.089248
C23	C25	1.490768
C25	H37	1.091365
C25	H38	1.088762
C25	H39	1.086009
C26	H42	1.090850
C26	H40	1.090372
C26	H41	1.085826

Total SCF energy

	Value	Units
Total Energy	-2051.57136289	Eh
Nuclear Repulsion	2935.86477843	Eh
Electronic Energy	-4987.43614132	Eh
One Electron Energy	-8654.69608900	Eh
Two Electron Energy	3667.25994768	Eh
Potential Energy	-4096.87139592	Eh
Kinetic Energy	2045.30003303	Eh
Virial Ratio	2.00306622
Dispersion correction	-0.025470931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13610	-0.32653	-0.46263
y	-8.45134	6.35733	-2.09401
z	3.60694	-2.27930	1.32764
μ [Debye]			6.41094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57136289	Eh
Final Single Point Energy	-2051.59683382
Nuclear Repulsion	2935.86477843	Eh
Dispersion correction	-0.025470931	Eh

Report data

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