orthosulfamuron_CONF439_water

Title:	orthosulfamuron_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425822
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_CONF439_water
S	1.457836	0.903581	1.976113
O	1.734767	2.312286	2.129861
O	1.234811	0.091132	3.151351
O	4.245858	1.073114	-1.071815
O	0.775218	1.742099	-0.784168
O	-5.788743	0.003254	-1.113218
O	-3.528006	-1.084570	2.790329
N	2.688221	0.303214	1.075206
N	3.045405	0.666076	-2.934640
N	0.083945	0.644991	1.081295
N	-1.344911	0.962841	-0.715976
N	-3.559120	0.477508	-0.927363
N	-2.419147	-0.082367	1.060446
C	2.568577	-0.878557	0.317306
C	2.908725	-0.868764	-1.043592
C	3.430855	0.375261	-1.686043
C	2.135004	-2.056857	0.914701
C	2.867338	-2.065652	-1.754139
C	2.060289	-3.226157	0.176278
C	2.443631	-3.239956	-1.155998
C	3.661109	1.793147	-3.608972
C	1.823707	0.182988	-3.551471
C	-0.097969	1.161545	-0.173032
C	-2.487748	0.424377	-0.158828
C	-4.672600	-0.019445	-0.405465
C	-3.543953	-0.574078	1.571136
C	-4.735724	-0.569834	0.869351
C	-5.769296	0.558126	-2.426298
C	-2.304429	-1.086435	3.522969
H	3.244843	1.030315	0.629434
H	1.880424	-2.075082	1.964756
H	3.175623	-2.084039	-2.790988
H	1.724158	-4.135107	0.656131
H	2.418018	-4.158052	-1.726233
H	-0.729978	0.195587	1.528744
H	3.579706	1.644099	-4.684159
H	4.715364	1.872493	-3.359722
H	3.168590	2.734393	-3.354771
H	1.222627	1.036303	-3.867210
H	2.035228	-0.424930	-4.431506
H	1.223280	-0.399506	-2.861229
H	-5.650844	-0.967073	1.283028
H	-5.101524	0.006140	-3.086699
H	-5.481101	1.608637	-2.416603
H	-6.787463	0.471201	-2.794907
H	-2.536150	-1.542139	4.481315
H	-1.936849	-0.074637	3.695646
H	-1.539329	-1.683391	3.026071
H	-1.460717	1.343623	-1.645736

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	1.659863
S1	N8	1.638878
S1	O3	1.446028
S1	O2	1.443876
O4	C16	1.236327
O5	C23	1.213666
O6	C28	1.425637
O6	C25	1.321819
O7	C29	1.426151
O7	C26	1.321850
N8	C14	1.409010
N8	H30	1.018438
N9	C22	1.451344
N9	C21	1.450553
N9	C16	1.338708
N10	C23	1.368670
N10	H35	1.031816
N11	C24	1.380737
N11	C23	1.374458
N11	H49	1.011365
N12	C25	1.326340
N12	C24	1.319586
N13	C26	1.329576
N13	C24	1.322167
C14	C15	1.402797
C14	C17	1.390416
C15	C16	1.494310
C15	C18	1.392527
C17	C19	1.384960
C17	H31	1.080629
C18	C20	1.384301
C18	H32	1.081866
C19	C20	1.386399
C19	H33	1.081403
C20	H34	1.081076
C21	H38	1.092308
C21	H36	1.088517
C21	H37	1.086220
C22	H39	1.090475
C22	H40	1.090306
C22	H41	1.084549
C25	C27	1.389989
C26	C27	1.383054
C27	H42	1.079987
C28	H43	1.089375
C28	H44	1.089368
C28	H45	1.086321
C29	H47	1.090260
C29	H48	1.090249
C29	H46	1.086180

Solvation input


CPCM Dielectric	-0.05498507Eh
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	-1800.02262312	Eh
Nuclear Repulsion	3202.51142083	Eh
Electronic Energy	-5002.53404395	Eh
One Electron Energy	-8834.04518865	Eh
Two Electron Energy	3831.51114470	Eh
Potential Energy	-3593.40201492	Eh
Kinetic Energy	1793.37939179	Eh
Virial Ratio	2.00370431
Dispersion correction	-0.028625072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95422	-0.53049	-3.48472
y	-5.64570	3.13036	-2.51534
z	-18.64743	15.23116	-3.41627
μ [Debye]			13.95470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02262312	Eh
Final Single Point Energy	-1800.05124819
CPCM Dielectric	-0.05498507	Eh
Nuclear Repulsion	3202.51142083	Eh
Dispersion correction	-0.028625072	Eh

Report data

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