saflufenacil_CONF4_gas

Title:	saflufenacil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362533
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF4_gas
Cl	-3.875769	2.494271	-0.937330
S	-2.990122	-1.775687	0.805516
F	1.030137	2.365475	-1.908624
F	5.630808	-1.903651	1.112807
F	6.335333	-0.364717	-0.230571
F	6.168052	0.026815	1.870313
O	-3.975792	-2.755571	1.199285
O	-1.587158	-2.019940	1.036079
O	-3.667964	1.770559	2.173581
O	1.393567	-0.805594	-1.392956
O	1.900838	2.341467	1.827482
N	-3.170332	-1.272876	-0.747573
N	-3.480514	-0.407805	1.666635
N	1.644232	0.754148	0.224053
N	3.403177	-0.712054	-0.328405
C	-2.142285	-1.708008	-1.720054
C	-2.206449	-0.843442	-2.970581
C	-2.247811	-3.188671	-2.064500
C	-4.549280	-1.168121	-1.202353
C	0.315014	1.190531	-0.018471
C	-2.019531	1.232580	0.570000
C	-3.117407	0.916678	1.532890
C	-0.718880	0.822178	0.820968
C	2.097288	-0.293246	-0.560255
C	4.168388	-0.110009	0.644259
C	2.377893	1.426592	1.209660
C	0.038986	1.999146	-1.105040
C	3.717168	0.905717	1.392332
C	-2.265886	2.033117	-0.539435
C	-1.242975	2.423588	-1.384544
C	3.854425	-1.860435	-1.116355
C	5.589092	-0.596548	0.852465
H	-1.176839	-1.519142	-1.254196
H	-3.060663	-1.082177	-3.605470
H	-2.239401	0.216516	-2.724944
H	-1.305361	-1.016133	-3.557583
H	-3.209834	-3.431906	-2.518530
H	-2.115981	-3.820536	-1.186534
H	-1.471168	-3.459090	-2.780240
H	-4.584699	-0.498801	-2.057721
H	-5.170718	-0.718760	-0.430319
H	-4.986032	-2.129494	-1.478293
H	-4.202077	-0.594271	2.353127
H	-0.500207	0.205010	1.680195
H	4.325221	1.377092	2.146508
H	-1.435462	3.041938	-2.249971
H	4.854579	-1.701364	-1.503320
H	3.183861	-1.973678	-1.958563
H	3.825354	-2.776043	-0.529648

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	C29	1.721251
S2	O8	1.442611
S2	N12	1.642370
S2	O7	1.444566
S2	N13	1.689116
F3	C27	1.327526
F4	C32	1.333430
F5	C32	1.335510
F6	C32	1.326571
O9	C22	1.201129
O10	C24	1.204622
O11	C26	1.202615
N12	C19	1.455780
N12	C16	1.480520
N13	C22	1.379851
N13	H43	1.013259
N14	C20	1.419883
N14	C26	1.400664
N14	C24	1.384714
N15	C25	1.376256
N15	C31	1.463991
N15	C24	1.390863
C16	C17	1.521647
C16	C18	1.523858
C16	H33	1.088476
C17	H36	1.089198
C17	H35	1.088547
C17	H34	1.090761
C18	H39	1.090222
C18	H37	1.091235
C18	H38	1.089705
C19	H42	1.091391
C19	H41	1.088185
C19	H40	1.086691
C20	C23	1.381766
C20	C27	1.382274
C21	C22	1.494083
C21	C29	1.390107
C21	C23	1.386762
C23	H44	1.080271
C25	C32	1.516071
C25	C28	1.339743
C26	C28	1.448564
C27	C30	1.379020
C28	H45	1.077360
C29	C30	1.383121
C30	H46	1.080913
C31	H49	1.087846
C31	H48	1.082495
C31	H47	1.084137

Total SCF energy

	Value	Units
Total Energy	-2511.19464977	Eh
Nuclear Repulsion	4089.53491507	Eh
Electronic Energy	-6600.72956484	Eh
One Electron Energy	-11593.40653552	Eh
Two Electron Energy	4992.67697068	Eh
Potential Energy	-5014.60432929	Eh
Kinetic Energy	2503.40967952	Eh
Virial Ratio	2.00310975
Dispersion correction	-0.035482859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.94344	31.80969	0.86625
y	-22.21580	21.33925	-0.87655
z	-19.95698	18.22854	-1.72845
μ [Debye]			5.39571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19464977	Eh
Final Single Point Energy	-2511.23013263
Nuclear Repulsion	4089.53491507	Eh
Dispersion correction	-0.035482859	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License