propyrisulfuron_CONF67_gas

Title:	propyrisulfuron_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427964
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_CONF67_gas
Cl	-2.303922	-1.615329	1.395226
S	-0.964175	-0.421844	-1.574816
O	-0.727953	0.422880	-2.709912
O	-1.432963	-1.780094	-1.716598
O	0.766340	1.594702	-0.199016
O	2.008324	-4.516092	0.534169
O	5.378019	-2.326874	2.862782
N	-2.414976	1.708631	-0.503765
N	-2.159336	2.578971	-1.463743
N	-3.217847	0.868176	1.401382
N	0.434075	-0.604757	-0.676567
N	2.217020	0.082408	0.642251
N	2.097783	-2.236785	0.556246
N	3.799920	-1.117635	1.746443
C	-2.009262	0.401703	-0.446837
C	-2.637824	3.776167	-1.305467
C	-2.382748	4.767891	-2.404384
C	-3.145760	1.944840	0.634804
C	-1.260262	4.406264	-3.370928
C	-3.407433	4.151018	-0.166742
C	-3.670167	3.236334	0.802562
C	-2.528723	-0.060117	0.749965
C	0.123594	4.434403	-2.737456
C	1.100550	0.440158	-0.101848
C	2.718548	-1.150713	0.987587
C	2.603949	-3.407546	0.928909
C	4.297476	-2.292088	2.104038
C	3.735260	-3.505359	1.722210
C	0.839228	-4.418814	-0.269596
C	5.960035	-1.098295	3.269090
H	-3.320591	4.891118	-2.957518
H	-2.182214	5.743376	-1.949769
H	-1.298657	5.119829	-4.197493
H	-1.446449	3.421546	-3.801727
H	-3.777221	5.164427	-0.091178
H	-4.249449	3.460607	1.686541
H	0.235332	3.669545	-1.971217
H	0.891481	4.251049	-3.488790
H	0.333317	5.406311	-2.285520
H	2.713331	0.866127	1.038773
H	4.148087	-4.454993	2.025436
H	1.045579	-3.949026	-1.232249
H	0.041797	-3.866706	0.229606
H	0.513556	-5.441408	-0.437629
H	6.294241	-0.507090	2.416138
H	6.816515	-1.368401	3.880921
H	5.266963	-0.497402	3.858414
H	0.738761	-1.556561	-0.447166

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	1.698700
S2	C15	1.744355
S2	N11	1.671948
S2	O4	1.443852
S2	O3	1.434504
O5	C24	1.205865
O6	C29	1.422071
O6	C26	1.318887
O7	C30	1.418885
O7	C27	1.320786
N8	C18	1.373382
N8	C15	1.369637
N8	N9	1.320758
N9	C16	1.298954
N10	C22	1.327013
N10	C18	1.323648
N11	C24	1.366140
N11	H48	1.025373
N12	C24	1.388587
N12	C25	1.375273
N12	H40	1.008846
N13	C26	1.328820
N13	C25	1.323237
N14	C27	1.324680
N14	C25	1.321485
C15	C22	1.383999
C16	C17	1.502065
C16	C20	1.424607
C17	C19	1.524781
C17	H31	1.095761
C17	H32	1.094742
C18	C21	1.403959
C19	C23	1.522214
C19	H33	1.092638
C19	H34	1.090836
C20	C21	1.358391
C20	H35	1.081412
C21	H36	1.080410
C23	H39	1.092170
C23	H38	1.089849
C23	H37	1.088400
C26	C28	1.385193
C27	C28	1.390649
C28	H41	1.078970
C29	H42	1.090863
C29	H43	1.090835
C29	H44	1.086276
C30	H45	1.090295
C30	H47	1.090286
C30	H46	1.086670

Total SCF energy

	Value	Units
Total Energy	-2238.46823353	Eh
Nuclear Repulsion	3491.51841839	Eh
Electronic Energy	-5729.98665193	Eh
One Electron Energy	-10015.00998625	Eh
Two Electron Energy	4285.02333432	Eh
Potential Energy	-4469.94902812	Eh
Kinetic Energy	2231.48079458	Eh
Virial Ratio	2.00313130
Dispersion correction	-0.027139261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81885	-14.02954	0.78930
y	21.12910	-20.14979	0.97931
z	-9.08732	10.13614	1.04883
μ [Debye]			4.16272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46823353	Eh
Final Single Point Energy	-2238.4953728
Nuclear Repulsion	3491.51841839	Eh
Dispersion correction	-0.027139261	Eh

Report data

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