sulfometuron_CONF177_gas

Title:	sulfometuron_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426312
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF177_gas
S	-1.548826	0.337746	1.554535
O	-2.120721	1.345010	2.409385
O	-1.392490	-1.028668	2.004968
O	-2.051989	-3.071734	-0.583595
O	-0.544733	2.901635	0.384366
O	-0.241954	-1.759587	-0.644743
N	-0.014877	0.796851	1.090493
N	1.569957	2.177136	0.096349
N	3.711314	1.777561	-0.559522
N	2.449535	0.056345	0.457279
C	-2.470819	0.315102	0.032051
C	-2.410306	-0.784577	-0.822716
C	-3.320912	1.377429	-0.227368
C	-3.237133	-0.805075	-1.937877
C	-4.118196	1.353775	-1.361079
C	-4.079351	0.262120	-2.211193
C	0.258109	2.014289	0.523529
C	-1.433193	-1.903773	-0.646460
C	2.613180	1.286591	0.005741
C	4.731222	0.946243	-0.694174
C	3.462938	-0.794336	0.309276
C	4.646577	-0.380548	-0.273000
C	5.984394	1.483727	-1.307375
C	3.237889	-2.185628	0.799135
C	-1.229255	-4.221339	-0.426929
H	-3.360507	2.214360	0.454232
H	-3.217548	-1.656503	-2.604921
H	-4.775303	2.186604	-1.570312
H	-4.709728	0.233956	-3.089772
H	1.758912	3.086615	-0.297529
H	5.477226	-1.060703	-0.399035
H	6.767433	1.575868	-0.552596
H	6.361121	0.815955	-2.082189
H	5.809971	2.465730	-1.739187
H	4.071656	-2.841752	0.558649
H	3.099469	-2.186080	1.881126
H	2.325383	-2.588097	0.359226
H	-1.907082	-5.069039	-0.383610
H	-0.653631	-4.168354	0.496989
H	-0.544168	-4.344346	-1.266224
H	0.706685	0.066498	1.028851

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	C11	1.780040
S1	N7	1.667067
S1	O3	1.447210
S1	O2	1.439588
O4	C25	1.422332
O4	C18	1.323251
O5	C17	1.204701
O6	C18	1.199935
N7	C17	1.370447
N7	H41	1.028527
N8	C17	1.389225
N8	C19	1.374625
N8	H30	1.008958
N9	C19	1.329087
N9	C20	1.322661
N10	C21	1.331371
N10	C19	1.320671
C11	C12	1.394124
C11	C13	1.385097
C12	C18	1.496134
C12	C14	1.388397
C13	C15	1.386190
C13	H26	1.080093
C14	C16	1.386700
C14	H27	1.081786
C15	C16	1.384165
C15	H28	1.081283
C16	H29	1.081697
C20	C23	1.495107
C20	C22	1.394606
C21	C24	1.492080
C21	C22	1.382486
C22	H31	1.080959
C23	H32	1.091481
C23	H33	1.090036
C23	H34	1.086837
C24	H36	1.090809
C24	H37	1.090031
C24	H35	1.087888
C25	H40	1.090363
C25	H39	1.089851
C25	H38	1.086242

Total SCF energy

	Value	Units
Total Energy	-1574.72201268	Eh
Nuclear Repulsion	2493.35322997	Eh
Electronic Energy	-4068.07524264	Eh
One Electron Energy	-7112.71067220	Eh
Two Electron Energy	3044.63542956	Eh
Potential Energy	-3143.84677467	Eh
Kinetic Energy	1569.12476200	Eh
Virial Ratio	2.00356712
Dispersion correction	-0.021574490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.89946	-14.42332	1.47614
y	-11.26444	9.78144	-1.48300
z	-9.19942	7.29498	-1.90444
μ [Debye]			7.19160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72201268	Eh
Final Single Point Energy	-1574.74358717
Nuclear Repulsion	2493.35322997	Eh
Dispersion correction	-0.021574490	Eh

Report data

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