sulfometuron_CONF189_gas

Title:	sulfometuron_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426300
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_CONF189_gas
S	-1.581881	0.285542	1.535481
O	-2.172108	1.259389	2.415858
O	-1.432977	-1.097641	1.936570
O	-2.082387	-3.044704	-0.577599
O	-0.551049	2.897703	0.506439
O	-0.240814	-1.782063	-0.725994
N	-0.038515	0.759676	1.119997
N	1.562606	2.177225	0.205200
N	3.693849	1.790794	-0.487356
N	2.422067	0.030545	0.445926
C	-2.465755	0.317287	-0.007313
C	-2.385665	-0.758467	-0.889391
C	-3.292408	1.397892	-0.267441
C	-3.167097	-0.737616	-2.036089
C	-4.045565	1.415392	-1.431022
C	-3.985691	0.347693	-2.310337
C	0.246270	2.000830	0.611325
C	-1.434941	-1.898560	-0.697539
C	2.597041	1.283194	0.057304
C	4.705367	0.955308	-0.675593
C	3.422518	-0.820733	0.243681
C	4.608863	-0.388166	-0.326416
C	5.943429	1.525671	-1.287356
C	3.189691	-2.235035	0.658016
C	-1.289603	-4.205434	-0.358316
H	-3.347488	2.216452	0.435133
H	-3.131394	-1.570688	-2.725519
H	-4.685009	2.261562	-1.641351
H	-4.581157	0.352971	-3.213398
H	1.756582	3.103924	-0.143693
H	5.429983	-1.070030	-0.494559
H	6.327096	2.339445	-0.672104
H	6.724882	0.777239	-1.400585
H	5.719420	1.945423	-2.268092
H	4.016648	-2.882651	0.374725
H	3.059911	-2.294528	1.739405
H	2.271137	-2.605722	0.203295
H	-0.701579	-4.109456	0.554271
H	-0.619501	-4.400713	-1.196008
H	-1.990288	-5.028633	-0.253243
H	0.679639	0.028945	1.030036

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	1.778329
S1	N7	1.667156
S1	O3	1.447840
S1	O2	1.439378
O4	C25	1.422633
O4	C18	1.321824
O5	C17	1.204616
O6	C18	1.200134
N7	C17	1.371245
N7	H41	1.028497
N8	C17	1.388810
N8	C19	1.375217
N8	H30	1.009021
N9	C19	1.325632
N9	C20	1.325382
N10	C21	1.329090
N10	C19	1.323168
C11	C12	1.393457
C11	C13	1.385182
C12	C18	1.496828
C12	C14	1.387799
C13	C15	1.386172
C13	H26	1.080132
C14	C16	1.386796
C14	H27	1.081941
C15	C16	1.384471
C15	H28	1.081263
C16	H29	1.081724
C20	C23	1.494110
C20	C22	1.391460
C21	C24	1.492023
C21	C22	1.385474
C22	H31	1.080485
C23	H34	1.090053
C23	H32	1.089937
C23	H33	1.087952
C24	H36	1.090772
C24	H37	1.089918
C24	H35	1.087896
C25	H39	1.090366
C25	H38	1.089862
C25	H40	1.086120

Total SCF energy

	Value	Units
Total Energy	-1574.72226663	Eh
Nuclear Repulsion	2496.71458126	Eh
Electronic Energy	-4071.43684790	Eh
One Electron Energy	-7119.37957449	Eh
Two Electron Energy	3047.94272659	Eh
Potential Energy	-3143.84869365	Eh
Kinetic Energy	1569.12642702	Eh
Virial Ratio	2.00356621
Dispersion correction	-0.021709185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81281	-14.34370	1.46910
y	-10.88406	9.48619	-1.39787
z	-9.45775	7.53194	-1.92581
μ [Debye]			7.10844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72226663	Eh
Final Single Point Energy	-1574.74397582
Nuclear Repulsion	2496.71458126	Eh
Dispersion correction	-0.021709185	Eh

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