propyrisulfuron_CONF16_gas

Title:	propyrisulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428026
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF16_gas
Cl	-5.056155	-0.288282	1.147829
S	-1.987907	-1.601444	-0.179624
O	-1.631460	-1.807204	-1.564758
O	-2.908414	-2.461084	0.506281
O	-1.217770	-0.990260	2.675118
O	3.178167	-1.318095	-1.791515
O	5.479864	-0.177613	2.079127
N	-1.828560	1.121304	-0.350841
N	-0.598307	1.105920	-0.838520
N	-3.754522	1.896790	0.449294
N	-0.507116	-1.568936	0.585591
N	1.001129	-0.979292	2.251556
N	2.081939	-1.185439	0.204463
N	3.238958	-0.586528	2.170783
C	-2.561609	0.031429	0.026794
C	-0.068844	2.267864	-1.100151
C	1.314685	2.248577	-1.672732
C	-2.590294	2.232467	-0.075136
C	1.310967	2.159199	-3.199869
C	-0.762401	3.491047	-0.890893
C	-2.022131	3.479505	-0.375098
C	-3.740076	0.566624	0.521302
C	2.719225	2.057856	-3.765173
C	-0.329880	-1.172676	1.886027
C	2.149192	-0.920996	1.499801
C	3.209326	-1.089770	-0.490953
C	4.357306	-0.507080	1.466595
C	4.415214	-0.746722	0.096926
C	1.942606	-1.693939	-2.391276
C	5.440952	0.075739	3.475016
H	1.855474	3.144310	-1.356241
H	1.852494	1.393420	-1.260508
H	0.798847	3.029525	-3.619156
H	0.724899	1.287465	-3.501127
H	-0.270886	4.422347	-1.135733
H	-2.588398	4.379414	-0.183122
H	2.704050	1.987834	-4.852302
H	3.320204	2.929132	-3.500263
H	3.233581	1.174975	-3.382613
H	1.122195	-0.733227	3.222605
H	5.333495	-0.673501	-0.464934
H	1.172350	-0.932679	-2.260183
H	1.571582	-2.639765	-1.994907
H	2.156391	-1.811608	-3.449841
H	5.109757	-0.798432	4.035895
H	4.784696	0.912401	3.715990
H	6.461227	0.322236	3.756116
H	0.316987	-1.548949	-0.024201

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689812
S2	C15	1.742991
S2	N11	1.667139
S2	O3	1.444987
S2	O4	1.434148
O5	C24	1.201786
O6	C29	1.423932
O6	C26	1.320820
O7	C30	1.419228
O7	C27	1.320561
N8	C18	1.375113
N8	C15	1.366674
N8	N9	1.323476
N9	C16	1.303417
N10	C22	1.332192
N10	C18	1.320278
N11	C24	1.370974
N11	H48	1.025374
N12	C24	1.393770
N12	C25	1.373529
N12	H40	1.009030
N13	C26	1.328065
N13	C25	1.323765
N14	C27	1.323969
N14	C25	1.322753
C15	C22	1.385553
C16	C17	1.497456
C16	C20	1.421614
C17	C19	1.529755
C17	H31	1.093141
C17	H32	1.091082
C18	C21	1.402815
C19	C23	1.520865
C19	H33	1.093406
C19	H34	1.092773
C20	C21	1.361285
C20	H35	1.081135
C21	H36	1.080439
C23	H38	1.091089
C23	H39	1.091051
C23	H37	1.089487
C26	C28	1.384720
C27	C28	1.391681
C28	H41	1.079022
C29	H42	1.090870
C29	H43	1.090575
C29	H44	1.086329
C30	H46	1.090295
C30	H45	1.090161
C30	H47	1.086618

Total SCF energy

	Value	Units
Total Energy	-2238.46927429	Eh
Nuclear Repulsion	3576.53032508	Eh
Electronic Energy	-5814.99959937	Eh
One Electron Energy	-10183.87660140	Eh
Two Electron Energy	4368.87700203	Eh
Potential Energy	-4469.95567606	Eh
Kinetic Energy	2231.48640177	Eh
Virial Ratio	2.00312925
Dispersion correction	-0.030128187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.54918	-40.33980	3.20938
y	15.42093	-13.25247	2.16847
z	-18.50601	17.90511	-0.60090
μ [Debye]			9.96288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46927429	Eh
Final Single Point Energy	-2238.49940247
Nuclear Repulsion	3576.53032508	Eh
Dispersion correction	-0.030128187	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License