sulfosulfuron_CONF247_water

Title:	sulfosulfuron_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425702
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_CONF247_water
S	-0.546734	-1.762071	1.620544
S	-1.360957	1.633382	0.631084
O	-0.450515	-3.191510	1.347508
O	0.610192	-0.921175	1.321761
O	-0.952108	1.581635	2.019182
O	-2.197525	2.723372	0.180200
O	-0.910490	1.201920	-2.217206
O	5.513943	-0.919810	-2.058366
O	3.992256	1.340404	1.696556
N	-3.305875	0.027753	-0.546012
N	-2.810437	-2.018841	0.212926
N	0.064080	1.622925	-0.215691
N	1.315499	0.871257	-2.026577
N	3.412610	-0.015311	-2.056260
N	2.654157	1.148541	-0.148943
C	-2.166290	0.140620	0.225592
C	-1.912729	-1.148820	0.657695
C	-3.660821	-1.305541	-0.518087
C	-1.049669	-1.530422	3.318635
C	-4.014966	0.938207	-1.280859
C	-4.793098	-1.741966	-1.222157
C	0.081745	-1.908890	4.257484
C	-5.108624	0.519926	-1.964266
C	-5.513676	-0.832446	-1.935956
C	0.092600	1.237208	-1.531060
C	2.513226	0.661130	-1.367773
C	4.564892	-0.239903	-1.438233
C	3.807124	0.900104	0.464403
C	4.831552	0.198593	-0.147040
C	5.261570	-1.433640	-3.364157
C	2.928616	2.030521	2.351517
H	-1.339755	-0.487185	3.433933
H	-1.932094	-2.154623	3.464317
H	-3.680065	1.959218	-1.287244
H	-5.057174	-2.788633	-1.180772
H	-0.271382	-1.791734	5.280476
H	0.946985	-1.261307	4.129641
H	0.391657	-2.944651	4.131116
H	-5.662161	1.248365	-2.537936
H	-6.389818	-1.141296	-2.488136
H	1.288997	0.540351	-2.983118
H	5.770415	-0.000717	0.348549
H	6.164705	-1.967073	-3.647291
H	5.076558	-0.636187	-4.082963
H	4.421034	-2.126946	-3.368060
H	2.649394	2.940520	1.820759
H	3.311479	2.294716	3.333309
H	2.052184	1.393142	2.471466
H	0.942731	1.555753	0.321399

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	1.786090
S1	C17	1.780196
S1	O4	1.461114
S1	O3	1.458459
S2	C16	1.743939
S2	N12	1.657669
S2	O5	1.447982
S2	O6	1.446105
O7	C25	1.215825
O8	C30	1.425764
O8	C27	1.321944
O9	C31	1.427083
O9	C28	1.321491
N10	C16	1.380857
N10	C18	1.380014
N10	C20	1.368114
N11	C18	1.329033
N11	C17	1.326889
N12	C25	1.371053
N12	H49	1.031991
N13	C26	1.383013
N13	C25	1.369284
N13	H41	1.012508
N14	C27	1.326707
N14	C26	1.319272
N15	C28	1.329378
N15	C26	1.320219
C16	C17	1.383352
C18	C21	1.402937
C19	C22	1.518148
C19	H33	1.090653
C19	H32	1.088938
C20	C23	1.355762
C20	H34	1.074552
C21	C24	1.362339
C21	H35	1.080260
C22	H36	1.088548
C22	H38	1.088492
C22	H37	1.088277
C23	C24	1.412012
C23	H39	1.079872
C24	H40	1.080702
C27	C29	1.389448
C28	C29	1.383992
C29	H42	1.080184
C30	H45	1.089582
C30	H44	1.089423
C30	H43	1.086448
C31	H48	1.090309
C31	H46	1.089847
C31	H47	1.086415

Solvation input


CPCM Dielectric	-0.05701466Eh
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	-2272.21641806	Eh
Nuclear Repulsion	3839.62798842	Eh
Electronic Energy	-6111.84440648	Eh
One Electron Energy	-10758.26398803	Eh
Two Electron Energy	4646.41958155	Eh
Potential Energy	-4536.75651264	Eh
Kinetic Energy	2264.54009458	Eh
Virial Ratio	2.00338979
Dispersion correction	-0.030321955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06869	-8.84575	-0.77707
y	-5.00389	5.35505	0.35115
z	6.40296	-6.95137	-0.54841
μ [Debye]			2.57701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21641806	Eh
Final Single Point Energy	-2272.24674002
CPCM Dielectric	-0.05701466	Eh
Nuclear Repulsion	3839.62798842	Eh
Dispersion correction	-0.030321955	Eh

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