ethoxisulfuron_CONF1270_gas

Title:	ethoxisulfuron_CONF1270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427826
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1270_gas
S	1.577415	1.424520	-1.608515
O	1.889731	-0.032649	-2.234252
O	0.815054	-1.964653	-0.787761
O	2.790352	1.999424	-1.112446
O	0.759141	2.047451	-2.609286
O	-4.415954	0.380759	3.498103
O	-3.803155	1.527073	-0.959148
O	1.982862	0.407124	1.268764
N	0.534033	1.117043	-0.360382
N	-0.219370	0.483242	1.738874
N	-2.312472	0.434001	2.620293
N	-2.007740	1.016057	0.353631
C	2.735276	-0.908218	-1.577436
C	2.157233	-1.950973	-0.848451
C	4.102122	-0.785756	-1.698861
C	2.996754	-2.879000	-0.245613
C	4.932509	-1.715819	-1.089312
C	4.374760	-2.754694	-0.367626
C	0.172691	-3.022964	-0.108077
C	0.872201	0.652244	0.888189
C	-1.568344	0.659116	1.550790
C	-1.318402	-2.850413	-0.278126
C	-3.618978	0.587706	2.465639
C	-3.321021	1.168197	0.214272
C	-4.204620	0.960898	1.260817
C	-3.835211	0.020575	4.741607
C	-2.901268	1.744199	-2.037074
H	4.513823	0.034320	-2.270526
H	2.592567	-3.698519	0.331990
H	6.005440	-1.621163	-1.178309
H	5.012164	-3.484406	0.113409
H	0.442333	-3.012506	0.954818
H	0.489626	-3.989272	-0.517864
H	-0.468005	1.184564	-0.574555
H	0.039549	0.192366	2.669550
H	-1.659922	-1.902744	0.135673
H	-1.601513	-2.885150	-1.329363
H	-1.844600	-3.651572	0.239794
H	-5.270649	1.085150	1.149887
H	-3.156373	0.790531	5.109093
H	-4.666985	-0.089007	5.432194
H	-3.289912	-0.921291	4.676613
H	-2.194979	2.547684	-1.825477
H	-2.344795	0.840841	-2.290225
H	-3.520037	2.029218	-2.883085

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	N9	1.655604
S1	O2	1.616301
S1	O5	1.434977
S1	O4	1.431019
O2	C13	1.383103
O3	C19	1.412311
O3	C14	1.343620
O6	C26	1.418907
O6	C23	1.320598
O7	C27	1.422135
O7	C24	1.318393
O8	C20	1.199370
N9	C20	1.374527
N9	H34	1.026893
N10	C20	1.394186
N10	C21	1.373331
N10	H35	1.008864
N11	C23	1.324576
N11	C21	1.322210
N12	C24	1.329389
N12	C21	1.324260
C13	C14	1.397459
C13	C15	1.377682
C14	C16	1.389044
C15	C17	1.387844
C15	H28	1.081121
C16	C18	1.388971
C16	H29	1.081020
C17	C18	1.382453
C17	H30	1.080769
C18	H31	1.081738
C19	C22	1.510645
C19	H32	1.096614
C19	H33	1.096414
C22	H38	1.089487
C22	H37	1.089246
C22	H36	1.089010
C23	C25	1.390628
C24	C25	1.385271
C25	H39	1.078963
C26	H40	1.090275
C26	H42	1.090269
C26	H41	1.086631
C27	H44	1.090781
C27	H43	1.090507
C27	H45	1.086207

Total SCF energy

	Value	Units
Total Energy	-1726.36794238	Eh
Nuclear Repulsion	2920.47801205	Eh
Electronic Energy	-4646.84595443	Eh
One Electron Energy	-8172.61890233	Eh
Two Electron Energy	3525.77294790	Eh
Potential Energy	-3446.52699509	Eh
Kinetic Energy	1720.15905271	Eh
Virial Ratio	2.00360949
Dispersion correction	-0.026039264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.42833	8.64563	-1.78270
y	-15.85084	14.33063	-1.52021
z	7.27033	-5.96664	1.30369
μ [Debye]			6.81500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36794238	Eh
Final Single Point Energy	-1726.39398164
Nuclear Repulsion	2920.47801205	Eh
Dispersion correction	-0.026039264	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License