cinosulfuron_CONF239_gas

Title:	cinosulfuron_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426878
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF239_gas
S	-2.292061	-1.584190	-0.058534
O	-1.482508	1.027977	1.016287
O	-1.985564	-1.848145	1.330256
O	-2.985706	-2.560321	-0.860628
O	1.142310	2.842516	2.693775
O	-1.453657	-0.614497	-2.799588
O	3.012963	-1.536857	1.562628
O	5.159984	0.242713	-1.960330
N	-0.786617	-1.271959	-0.722456
N	0.742212	-0.487014	-2.290775
N	2.979460	-0.124659	-2.140438
N	1.817342	-1.023391	-0.299682
N	4.132007	-0.654613	-0.145974
C	-3.148893	-0.045078	-0.221428
C	-2.659980	1.117478	0.387101
C	-4.335647	-0.029681	-0.934100
C	-3.402621	2.288661	0.279565
C	-0.908866	2.182027	1.591872
C	-5.070390	1.140140	-1.033226
C	-4.599413	2.288782	-0.421784
C	0.448283	1.762880	2.142392
C	-0.588792	-0.794838	-1.985125
C	1.882091	-0.550314	-1.545081
C	0.768087	3.171146	4.004176
C	2.974229	-1.061645	0.342033
C	4.067448	-0.195446	-1.384421
C	1.818862	-2.061110	2.132303
C	6.372525	0.215426	-1.218910
H	-4.677035	-0.934847	-1.415296
H	-3.059731	3.206885	0.735287
H	0.015837	-1.323355	-0.091520
H	-1.554926	2.575619	2.385527
H	-0.773798	2.971032	0.843398
H	-5.997097	1.152007	-1.588852
H	-5.163456	3.209416	-0.492314
H	0.312562	0.949224	2.869620
H	1.055684	1.371566	1.322801
H	0.871085	-0.126686	-3.225412
H	-0.257335	3.551806	4.080941
H	0.859832	2.315060	4.683886
H	1.441120	3.954176	4.350090
H	1.044641	-1.300454	2.236194
H	2.100162	-2.422464	3.117051
H	1.420023	-2.888339	1.544637
H	6.306457	0.824878	-0.317940
H	7.128110	0.624551	-1.883601
H	6.645536	-0.799746	-0.931996

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	C14	1.769057
S1	N9	1.674707
S1	O3	1.446496
S1	O4	1.441295
O2	C18	1.411451
O2	C15	1.338031
O5	C24	1.401853
O5	C21	1.396893
O6	C22	1.201609
O7	C27	1.423112
O7	C25	1.310412
O8	C28	1.421515
O8	C26	1.310454
N9	C22	1.364226
N9	H31	1.022083
N10	C22	1.399910
N10	C23	1.363595
N10	H38	1.009946
N11	C26	1.326759
N11	C23	1.319034
N12	C23	1.333796
N12	C25	1.323499
N13	C26	1.322404
N13	C25	1.320710
C14	C15	1.400314
C14	C16	1.384386
C15	C17	1.390953
C16	C19	1.384975
C16	H29	1.080473
C17	C20	1.387156
C17	H30	1.080922
C18	C21	1.523355
C18	H32	1.096447
C18	H33	1.095895
C19	C20	1.383857
C19	H34	1.080577
C20	H35	1.081982
C21	H36	1.099689
C21	H37	1.092608
C24	H40	1.096953
C24	H39	1.096488
C24	H41	1.088929
C27	H42	1.090325
C27	H44	1.090290
C27	H43	1.086018
C28	H45	1.089745
C28	H47	1.089692
C28	H46	1.086327

Total SCF energy

	Value	Units
Total Energy	-1781.71812276	Eh
Nuclear Repulsion	3056.91029704	Eh
Electronic Energy	-4838.62841981	Eh
One Electron Energy	-8519.54042231	Eh
Two Electron Energy	3680.91200251	Eh
Potential Energy	-3557.07287817	Eh
Kinetic Energy	1775.35475541	Eh
Virial Ratio	2.00358428
Dispersion correction	-0.025672384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.17731	-6.13474	1.04258
y	16.26820	-14.54873	1.71948
z	17.97346	-16.75081	1.22264
μ [Debye]			5.98183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71812276	Eh
Final Single Point Energy	-1781.74379515
Nuclear Repulsion	3056.91029704	Eh
Dispersion correction	-0.025672384	Eh

Report data

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