sulfosulfuron_CONF256_water

Title:	sulfosulfuron_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425694
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF256_water
S	-0.940221	1.142382	2.285799
S	-1.154006	-1.708542	0.027185
O	0.344343	0.636198	1.810265
O	-1.068434	2.572808	2.538679
O	-1.774731	-2.657604	-0.871072
O	-0.762672	-2.142141	1.351952
O	-0.767208	-0.195252	-2.445860
O	4.131153	-1.305832	1.297591
O	5.823063	1.443956	-2.037154
N	-3.348089	-0.097315	-0.574623
N	-3.189405	1.565652	0.913777
N	0.239623	-1.130555	-0.642948
N	1.440250	0.174625	-2.138490
N	2.775494	-0.584296	-0.396055
N	3.626170	0.809877	-2.097981
C	-2.209182	-0.324652	0.173205
C	-2.166730	0.733437	1.063964
C	-3.909737	1.063341	-0.082226
C	-1.449823	0.254813	3.748162
C	-3.906451	-0.762613	-1.631947
C	-5.091152	1.566247	-0.646943
C	-0.459102	0.488436	4.874848
C	-5.047982	-0.279380	-2.181620
C	-5.657059	0.895664	-1.688722
C	0.236870	-0.378035	-1.785037
C	2.667106	0.124543	-1.505620
C	3.970229	-0.609124	0.186574
C	4.811986	0.779228	-1.504012
C	5.057263	0.071633	-0.333268
C	3.010849	-1.997229	1.850314
C	5.610175	2.193094	-3.231537
H	-2.446845	0.620317	3.998087
H	-1.523418	-0.798437	3.480264
H	-3.420214	-1.653306	-1.985910
H	-5.513076	2.474066	-0.240594
H	-0.816027	-0.038535	5.757991
H	-0.373490	1.542835	5.131726
H	0.528762	0.100345	4.633732
H	-5.481924	-0.815795	-3.012274
H	-6.566625	1.260524	-2.144239
H	1.412731	0.725259	-2.987783
H	6.027988	0.055709	0.140143
H	2.595023	-2.720813	1.149053
H	2.233056	-1.304140	2.169317
H	3.392312	-2.524836	2.720037
H	4.859369	2.970104	-3.091937
H	5.318138	1.551823	-4.062581
H	6.565720	2.657886	-3.458402
H	1.114478	-1.170438	-0.093632

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	C19	1.784931
S1	C17	1.778888
S1	O3	1.460294
S1	O4	1.458254
S2	C16	1.746388
S2	N12	1.650863
S2	O6	1.447811
S2	O5	1.446680
O7	C25	1.215841
O8	C30	1.427800
O8	C27	1.321233
O9	C31	1.425861
O9	C28	1.322263
N10	C16	1.381317
N10	C18	1.380227
N10	C20	1.368329
N11	C18	1.327862
N11	C17	1.327028
N12	C25	1.367721
N12	H49	1.033784
N13	C26	1.381379
N13	C25	1.370579
N13	H41	1.012548
N14	C27	1.329460
N14	C26	1.321111
N15	C28	1.326612
N15	C26	1.319234
C16	C17	1.383765
C18	C21	1.402698
C19	C22	1.518397
C19	H32	1.090921
C19	H33	1.089276
C20	C23	1.356004
C20	H34	1.074733
C21	C24	1.362070
C21	H35	1.080405
C22	H37	1.088611
C22	H36	1.088593
C22	H38	1.088406
C23	C24	1.412321
C23	H39	1.079830
C24	H40	1.080708
C27	C29	1.383947
C28	C29	1.389782
C29	H42	1.080129
C30	H43	1.090070
C30	H44	1.089540
C30	H45	1.086417
C31	H47	1.089563
C31	H46	1.089469
C31	H48	1.086538

Solvation input


CPCM Dielectric	-0.05821839Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2272.21817247	Eh
Nuclear Repulsion	3801.71469985	Eh
Electronic Energy	-6073.93287232	Eh
One Electron Energy	-10682.36620063	Eh
Two Electron Energy	4608.43332831	Eh
Potential Energy	-4536.75623023	Eh
Kinetic Energy	2264.53805776	Eh
Virial Ratio	2.00339147
Dispersion correction	-0.029695681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47243	-8.10224	-0.62981
y	2.21896	-2.68508	-0.46612
z	7.27504	-8.16102	-0.88598
μ [Debye]			3.00631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21817247	Eh
Final Single Point Energy	-2272.24786815
CPCM Dielectric	-0.05821839	Eh
Nuclear Repulsion	3801.71469985	Eh
Dispersion correction	-0.029695681	Eh

Report data

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