sulfosulfuron_CONF261_gas

Title:	sulfosulfuron_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425781
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_CONF261_gas
S	-1.014723	1.049881	2.385361
S	-1.134650	-1.662466	-0.046697
O	0.273356	0.590150	1.884142
O	-1.194626	2.433169	2.772336
O	-1.730896	-2.549377	-1.015804
O	-0.760031	-2.150295	1.260153
O	-0.726364	-0.043482	-2.463750
O	4.157911	-1.179499	1.314031
O	5.904852	1.377754	-2.146511
N	-3.339975	-0.057760	-0.597657
N	-3.293985	1.477644	1.029866
N	0.257870	-1.017421	-0.662670
N	1.487281	0.276999	-2.143907
N	2.810982	-0.473979	-0.387097
N	3.691464	0.828352	-2.145936
C	-2.210797	-0.295897	0.154743
C	-2.230903	0.687166	1.128827
C	-3.969158	1.027964	-0.014322
C	-1.520936	0.002315	3.750704
C	-3.836238	-0.652742	-1.723893
C	-5.173997	1.506035	-0.557482
C	-0.577534	0.191001	4.927453
C	-4.997711	-0.190471	-2.248720
C	-5.686003	0.895845	-1.660675
C	0.259720	-0.255051	-1.799753
C	2.713985	0.198846	-1.519996
C	4.011617	-0.524924	0.180401
C	4.884119	0.766454	-1.571705
C	5.120666	0.086125	-0.383284
C	3.009604	-1.747163	1.934843
C	5.671221	2.107318	-3.340083
H	-2.542638	0.292787	3.999383
H	-1.519896	-1.024363	3.386327
H	-3.270407	-1.464593	-2.143906
H	-5.648345	2.348977	-0.077085
H	-0.573381	1.222026	5.275793
H	0.440872	-0.093628	4.669127
H	-0.901490	-0.441752	5.752375
H	-5.383359	-0.667961	-3.136986
H	-6.611083	1.243558	-2.098457
H	1.475851	0.830989	-2.986955
H	6.095880	0.047205	0.076728
H	2.263712	-0.989782	2.175471
H	3.372074	-2.204315	2.851496
H	2.550702	-2.517351	1.312966
H	5.311919	1.464713	-4.144285
H	6.632765	2.531368	-3.616808
H	4.950029	2.910949	-3.188214
H	1.098711	-1.008229	-0.071880

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	1.793825
S1	C17	1.785927
S1	O3	1.456613
S1	O4	1.447619
S2	C16	1.751051
S2	N12	1.653668
S2	O6	1.444359
S2	O5	1.442667
O7	C25	1.207483
O8	C30	1.423467
O8	C27	1.317189
O9	C31	1.418260
O9	C28	1.321357
N10	C18	1.383816
N10	C16	1.377628
N10	C20	1.367000
N11	C17	1.328455
N11	C18	1.322270
N12	C25	1.369003
N12	H49	1.027682
N13	C25	1.381458
N13	C26	1.378469
N13	H41	1.008844
N14	C27	1.328975
N14	C26	1.321197
N15	C28	1.325141
N15	C26	1.320433
C16	C17	1.384073
C18	C21	1.405422
C19	C22	1.519983
C19	H32	1.090913
C19	H33	1.089422
C20	C23	1.355787
C20	H34	1.075025
C21	C24	1.360705
C21	H35	1.079972
C22	H38	1.088954
C22	H37	1.088530
C22	H36	1.088288
C23	C24	1.414081
C23	H39	1.079693
C24	H40	1.080893
C27	C29	1.386042
C28	C29	1.389657
C29	H42	1.078966
C30	H45	1.091106
C30	H43	1.089900
C30	H44	1.086566
C31	H48	1.090415
C31	H46	1.090312
C31	H47	1.086721

Total SCF energy

	Value	Units
Total Energy	-2272.18499699	Eh
Nuclear Repulsion	3795.67387238	Eh
Electronic Energy	-6067.85886938	Eh
One Electron Energy	-10668.73240898	Eh
Two Electron Energy	4600.87353961	Eh
Potential Energy	-4536.82235548	Eh
Kinetic Energy	2264.63735849	Eh
Virial Ratio	2.00333282
Dispersion correction	-0.029650017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35564	-7.50378	-0.14814
y	1.65476	-1.82568	-0.17092
z	7.21255	-7.92219	-0.70964
μ [Debye]			1.89316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18499699	Eh
Final Single Point Energy	-2272.21464701
Nuclear Repulsion	3795.67387238	Eh
Dispersion correction	-0.029650017	Eh

Report data

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