orthosulfamuron_CONF421_water

Title:	orthosulfamuron_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425831
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_CONF421_water
S	1.493668	0.189177	2.041679
O	1.347626	1.461789	2.711615
O	1.657218	-1.034876	2.786916
O	2.725756	1.551622	-1.504563
O	0.443562	-2.002463	0.298632
O	-5.911984	0.101136	-0.810120
O	-3.142592	3.009098	1.516174
N	2.764455	0.354272	1.022611
N	1.622686	0.093867	-2.819780
N	0.102603	0.089319	1.121501
N	-1.559309	-1.026189	-0.053715
N	-3.727898	-0.465781	-0.442331
N	-2.324226	1.021344	0.735962
C	3.297550	-0.718990	0.265594
C	3.176915	-0.731365	-1.128729
C	2.476992	0.386033	-1.832552
C	4.000923	-1.724419	0.913280
C	3.814380	-1.736865	-1.849560
C	4.596422	-2.739020	0.181677
C	4.517575	-2.739718	-1.202799
C	1.045575	1.175065	-3.597502
C	1.074345	-1.221010	-3.098902
C	-0.281187	-1.042500	0.454726
C	-2.576356	-0.105922	0.093269
C	-4.726395	0.395364	-0.304090
C	-3.337424	1.872224	0.870687
C	-4.595801	1.609995	0.358746
C	-6.089122	-1.141940	-1.486006
C	-1.854611	3.280145	2.066047
H	2.729606	1.233562	0.507592
H	4.108543	-1.700756	1.988077
H	3.769097	-1.736834	-2.930619
H	5.145787	-3.515384	0.696455
H	5.007789	-3.512011	-1.779307
H	-0.596456	0.840071	1.217680
H	0.119748	1.540989	-3.149186
H	0.819330	0.806413	-4.596023
H	1.738429	2.005647	-3.693618
H	-0.005500	-1.134112	-3.218271
H	1.479077	-1.635210	-4.023004
H	1.260804	-1.918827	-2.290321
H	-5.419613	2.299496	0.469598
H	-7.129140	-1.158304	-1.799317
H	-5.900407	-1.989160	-0.827650
H	-5.449758	-1.217563	-2.364790
H	-1.574901	2.540987	2.816758
H	-1.938580	4.251555	2.544783
H	-1.089645	3.333895	1.291528
H	-1.814560	-1.868193	-0.552833

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	1.670856
S1	N8	1.637271
S1	O2	1.445574
S1	O3	1.442370
O4	C16	1.236146
O5	C23	1.212912
O6	C28	1.425987
O6	C25	1.322217
O7	C29	1.426437
O7	C26	1.321777
N8	C14	1.417447
N8	H30	1.019613
N9	C22	1.451719
N9	C21	1.451516
N9	C16	1.337841
N10	C23	1.368539
N10	H35	1.030322
N11	C24	1.379449
N11	C23	1.375636
N11	H49	1.011555
N12	C25	1.325774
N12	C24	1.320006
N13	C26	1.329931
N13	C24	1.321875
C14	C15	1.399587
C14	C17	1.387486
C15	C16	1.494603
C15	C18	1.391758
C17	C19	1.385380
C17	H31	1.080431
C18	C20	1.385098
C18	H32	1.082007
C19	C20	1.386720
C19	H33	1.081452
C20	H34	1.081253
C21	H36	1.091807
C21	H37	1.088180
C21	H38	1.085887
C22	H40	1.090566
C22	H39	1.089892
C22	H41	1.084213
C25	C27	1.389869
C26	C27	1.383604
C27	H42	1.079984
C28	H44	1.089416
C28	H45	1.089388
C28	H43	1.086310
C29	H46	1.090027
C29	H48	1.089927
C29	H47	1.086221

Solvation input


CPCM Dielectric	-0.05471054Eh
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	-1800.02091279	Eh
Nuclear Repulsion	3203.90911150	Eh
Electronic Energy	-5003.93002429	Eh
One Electron Energy	-8837.19135447	Eh
Two Electron Energy	3833.26133018	Eh
Potential Energy	-3593.39609349	Eh
Kinetic Energy	1793.37518070	Eh
Virial Ratio	2.00370571
Dispersion correction	-0.028669978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89804	2.36870	-2.52934
y	-1.96216	1.12237	-0.83979
z	-18.81003	15.29138	-3.51865
μ [Debye]			11.21958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02091279	Eh
Final Single Point Energy	-1800.04958277
CPCM Dielectric	-0.05471054	Eh
Nuclear Repulsion	3203.9091115	Eh
Dispersion correction	-0.028669978	Eh

Report data

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