rimsulfuron_CONF15_gas

Title:	rimsulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428695
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF15_gas
S	-4.173948	0.436417	-1.502812
S	-0.901651	-0.915384	-1.153336
O	-4.050339	-0.866944	-2.120606
O	-5.477279	0.917058	-1.061044
O	-0.882052	-2.338720	-0.921850
O	-1.228051	-0.348038	-2.433359
O	0.186637	1.824868	-0.856079
O	3.603933	-3.054729	1.124023
O	6.249762	0.669450	1.957161
N	-1.290040	-0.245564	1.313961
N	0.621161	-0.405690	-0.711212
N	2.185586	1.171421	-0.033414
N	2.879972	-0.973915	0.531354
N	4.216509	0.923373	0.955939
C	-3.155030	0.429926	-0.005822
C	-3.481692	1.719718	-2.547783
C	-1.902561	-0.153053	0.154415
C	-3.754450	0.954658	1.133125
C	-3.407247	3.064130	-1.851185
C	-3.102534	0.877539	2.350016
C	-1.868138	0.253612	2.392296
C	0.928454	0.920080	-0.562461
C	3.129127	0.324813	0.502692
C	3.812297	-1.753852	1.068782
C	5.138472	0.133259	1.486466
C	4.997354	-1.247134	1.576748
C	2.391006	-3.579718	0.598716
C	6.412110	2.076513	1.874880
H	-4.166298	1.738280	-3.399971
H	-2.510741	1.378645	-2.893560
H	-4.732781	1.408568	1.058713
H	-4.374794	3.376062	-1.462723
H	-3.074676	3.815090	-2.566655
H	-2.679145	3.052165	-1.040849
H	-3.549533	1.281084	3.247415
H	1.240373	-1.085699	-0.258654
H	-1.323125	0.148919	3.322536
H	2.418739	2.151363	0.022834
H	5.756599	-1.878798	2.011285
H	1.515349	-3.181600	1.113208
H	2.442054	-4.652617	0.760427
H	2.292330	-3.385319	-0.470058
H	6.395443	2.426517	0.842488
H	7.384531	2.284935	2.312784
H	5.640550	2.606203	2.434361

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	C15	1.810860
S1	C16	1.793891
S1	O4	1.457685
S1	O3	1.447653
S2	C17	1.814713
S2	N11	1.665598
S2	O5	1.442170
S2	O6	1.437664
O7	C22	1.206294
O8	C27	1.422235
O8	C24	1.318616
O9	C28	1.418786
O9	C25	1.320614
N10	C21	1.321431
N10	C17	1.314643
N11	C22	1.369022
N11	H36	1.025010
N12	C22	1.386883
N12	C23	1.376381
N12	H38	1.008866
N13	C24	1.329045
N13	C23	1.322722
N14	C25	1.325049
N14	C23	1.321403
C15	C17	1.390762
C15	C18	1.389909
C16	C19	1.515993
C16	H29	1.093277
C16	H30	1.085651
C18	C20	1.382666
C18	H31	1.081066
C19	H34	1.089459
C19	H33	1.089239
C19	H32	1.088279
C20	C21	1.383765
C20	H35	1.080732
C21	H37	1.083211
C24	C26	1.385335
C25	C26	1.390521
C26	H39	1.079016
C27	H40	1.090860
C27	H42	1.090782
C27	H41	1.086218
C28	H45	1.090365
C28	H43	1.090236
C28	H44	1.086647

Total SCF energy

	Value	Units
Total Energy	-2140.59448782	Eh
Nuclear Repulsion	3245.87780891	Eh
Electronic Energy	-5386.47229674	Eh
One Electron Energy	-9393.99132135	Eh
Two Electron Energy	4007.51902461	Eh
Potential Energy	-4274.15627318	Eh
Kinetic Energy	2133.56178535	Eh
Virial Ratio	2.00329623
Dispersion correction	-0.026290565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75885	-5.58076	2.17809
y	10.74528	-9.17226	1.57302
z	5.56824	-3.37125	2.19699
μ [Debye]			8.82163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.59448782	Eh
Final Single Point Energy	-2140.62077839
Nuclear Repulsion	3245.87780891	Eh
Dispersion correction	-0.026290565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License