orthosulfamuron_CONF378_water

Title:	orthosulfamuron_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425854
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF378_water
S	1.827557	0.818796	1.839777
O	1.943767	2.195271	1.416837
O	2.120391	0.426023	3.196984
O	0.026060	-1.203817	-1.297639
O	0.420989	-1.735043	2.107392
O	-5.553868	-0.443868	-0.813988
O	-2.621103	3.132891	-0.410895
N	2.783695	-0.096009	0.872158
N	1.621116	-2.752408	-0.855627
N	0.244640	0.441439	1.497773
N	-1.564071	-1.005190	1.318589
N	-3.546581	-0.736409	0.239899
N	-2.064404	1.087947	0.444446
C	2.935234	0.213716	-0.506962
C	2.251079	-0.490412	-1.496139
C	1.206243	-1.521923	-1.185491
C	3.819809	1.226181	-0.858940
C	2.462692	-0.165321	-2.831978
C	4.020376	1.545459	-2.191342
C	3.344476	0.844877	-3.180412
C	0.669207	-3.780810	-0.487572
C	3.008400	-3.132886	-0.693093
C	-0.248707	-0.823142	1.662571
C	-2.418506	-0.172415	0.629880
C	-4.401769	0.052683	-0.395092
C	-2.929843	1.864408	-0.198860
C	-4.150753	1.395535	-0.650884
C	-5.839533	-1.821936	-0.582965
C	-1.360298	3.621221	0.043423
H	2.851320	-1.065050	1.166228
H	4.363205	1.751738	-0.086034
H	1.936593	-0.710302	-3.605162
H	4.712769	2.332793	-2.455937
H	3.503756	1.082968	-4.223272
H	-0.367219	1.141014	1.054868
H	0.824381	-4.666625	-1.105369
H	-0.349564	-3.434514	-0.628909
H	0.801214	-4.065811	0.557020
H	3.685590	-2.393703	-1.110533
H	3.256992	-3.286841	0.359576
H	3.192589	-4.072824	-1.213470
H	-4.856957	2.028367	-1.167649
H	-5.866972	-2.055837	0.480672
H	-5.117477	-2.470955	-1.077090
H	-6.823455	-1.991492	-1.010996
H	-0.531364	3.120499	-0.458226
H	-1.254439	3.524506	1.123906
H	-1.341280	4.675057	-0.219121
H	-1.878882	-1.962541	1.403027

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	N10	1.662826
S1	N8	1.639315
S1	O2	1.444668
S1	O3	1.442925
O4	C16	1.227437
O5	C23	1.215698
O6	C28	1.426200
O6	C25	1.322637
O7	C29	1.426359
O7	C26	1.322622
N8	C14	1.421572
N8	H30	1.014934
N9	C21	1.448864
N9	C22	1.447666
N9	C16	1.339785
N10	C23	1.367375
N10	H35	1.029535
N11	C24	1.377641
N11	C23	1.371732
N11	H49	1.011314
N12	C25	1.325604
N12	C24	1.320124
N13	C26	1.328804
N13	C24	1.322228
C14	C15	1.393677
C14	C17	1.389765
C15	C16	1.500733
C15	C18	1.391018
C17	C19	1.384724
C17	H31	1.081144
C18	C20	1.385442
C18	H32	1.082404
C19	C20	1.387774
C19	H33	1.081348
C20	H34	1.081487
C21	H36	1.091064
C21	H38	1.090790
C21	H37	1.085261
C22	H40	1.092526
C22	H41	1.090046
C22	H39	1.085925
C25	C27	1.389853
C26	C27	1.383759
C27	H42	1.079929
C28	H43	1.089397
C28	H44	1.089381
C28	H45	1.086307
C29	H46	1.090645
C29	H47	1.089956
C29	H48	1.086214

Solvation input


CPCM Dielectric	-0.05233765Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1800.01816503	Eh
Nuclear Repulsion	3273.67667548	Eh
Electronic Energy	-5073.69484050	Eh
One Electron Energy	-8977.70906077	Eh
Two Electron Energy	3904.01422027	Eh
Potential Energy	-3593.39961083	Eh
Kinetic Energy	1793.38144580	Eh
Virial Ratio	2.00370067
Dispersion correction	-0.031132388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84995	-0.92044	-0.07050
y	-11.52676	9.78830	-1.73846
z	-11.78315	9.25103	-2.53212
μ [Debye]			7.80910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01816503	Eh
Final Single Point Energy	-1800.04929741
CPCM Dielectric	-0.05233765	Eh
Nuclear Repulsion	3273.67667548	Eh
Dispersion correction	-0.031132388	Eh

Report data

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