ethoxisulfuron_CONF1278_gas

Title:	ethoxisulfuron_CONF1278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427820
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_CONF1278_gas
S	2.682864	0.610816	-1.278140
O	2.815994	0.575851	0.346457
O	0.826421	-0.797959	1.476496
O	2.404129	1.964010	-1.680768
O	3.808636	-0.128981	-1.741165
O	-2.400127	2.113960	-0.662001
O	-4.579438	-1.903144	0.147905
O	1.941209	-2.374799	-1.372515
N	1.260244	-0.187643	-1.549731
N	-0.265722	-1.918005	-1.305423
N	-1.322068	0.132234	-1.016374
N	-2.419940	-1.912275	-0.584061
C	1.867078	1.256956	1.078338
C	0.828497	0.528436	1.672105
C	1.969890	2.623766	1.255926
C	-0.121154	1.219151	2.420169
C	1.027615	3.298775	2.018711
C	-0.018694	2.593312	2.587172
C	0.007814	-1.607160	2.303883
C	1.075925	-1.547924	-1.391805
C	-1.376400	-1.188673	-0.954926
C	0.416913	-3.048558	2.119006
C	-2.409286	0.797484	-0.638185
C	-3.503384	-1.236614	-0.230897
C	-3.564054	0.151786	-0.223110
C	-1.208525	2.788850	-1.046345
C	-4.529616	-3.321232	0.154830
H	2.795531	3.153526	0.801522
H	-0.949944	0.693988	2.874430
H	1.112456	4.367105	2.159661
H	-0.767690	3.108879	3.173055
H	-1.049003	-1.471878	2.045227
H	0.130569	-1.312805	3.352175
H	0.410908	0.390035	-1.501916
H	-0.396575	-2.917006	-1.252084
H	1.461708	-3.199159	2.385696
H	-0.194001	-3.683638	2.760354
H	0.280908	-3.380230	1.091733
H	-4.449659	0.690687	0.076125
H	-0.382922	2.570656	-0.369014
H	-0.913563	2.543014	-2.067258
H	-1.441775	3.848191	-0.988707
H	-3.762216	-3.696320	0.832796
H	-5.507697	-3.646938	0.498410
H	-4.340429	-3.724719	-0.840112

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	1.653828
S1	O2	1.630418
S1	O4	1.439075
S1	O5	1.424449
O2	C13	1.378403
O3	C19	1.417566
O3	C14	1.340743
O6	C26	1.422361
O6	C23	1.316723
O7	C27	1.418980
O7	C24	1.321229
O8	C20	1.197001
N9	C20	1.381766
N9	H34	1.028285
N10	C20	1.394431
N10	C21	1.374183
N10	H35	1.008945
N11	C23	1.329522
N11	C21	1.323451
N12	C24	1.324799
N12	C21	1.322920
C13	C14	1.400697
C13	C15	1.382128
C14	C16	1.392309
C15	C17	1.387574
C15	H28	1.081116
C16	C18	1.388059
C16	H29	1.081223
C17	C18	1.384048
C17	H30	1.080923
C18	H31	1.081695
C19	C22	1.509692
C19	H32	1.096388
C19	H33	1.095733
C22	H37	1.089894
C22	H36	1.088761
C22	H38	1.088023
C23	C25	1.386615
C24	C25	1.389747
C25	H39	1.079005
C26	H41	1.090734
C26	H40	1.089957
C26	H42	1.086246
C27	H43	1.090519
C27	H45	1.090185
C27	H44	1.086634

Total SCF energy

	Value	Units
Total Energy	-1726.36699782	Eh
Nuclear Repulsion	3043.20448726	Eh
Electronic Energy	-4769.57148507	Eh
One Electron Energy	-8417.35414790	Eh
Two Electron Energy	3647.78266283	Eh
Potential Energy	-3446.52573529	Eh
Kinetic Energy	1720.15873748	Eh
Virial Ratio	2.00360912
Dispersion correction	-0.031125633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.53046	13.61433	-2.91613
y	-4.95272	4.96525	0.01253
z	14.50616	-12.99509	1.51107
μ [Debye]			8.34829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36699782	Eh
Final Single Point Energy	-1726.39812345
Nuclear Repulsion	3043.20448726	Eh
Dispersion correction	-0.031125633	Eh

Report data

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